inhibitors for controlling alzheimer's disease … design to explore pharmacophoric features of BACE inhibitors for controlling alzheimer's disease Tabassum Hossain, Arup Mukherjee,

Chemometric design to explore pharmacophoric features of BACE

inhibitors for controlling alzheimer's diseaseTabassum Hossain, Arup Mukherjee, Achintya Saha*

Department of Chemical Technology, University of Calcutta, 92, A.P.C. Road,

Kolkata-700009, India, Tel: +91-33-2350-8386; Fax: +91-33-2351-9755

* Corresponding author. E-mail: [email protected]

1

Electronic Supplementary Material (ESI) for Molecular BioSystems.This journal is © The Royal Society of Chemistry 2014

Supplementary Table 1 Observed and predicted activity of diverse compounds in different models

2

Predicted Activity through modelComp No. SMILESObserved Activity (pIC50) 1 2 3 4

Dock Score

11c1ccccc1CN(CC)Cc2ccc(cc2)-c(c(o3)=O)cc(c34)cc(cc4)OCCNC(=O)Cc5cc(F)cc(F)c5 3.827 3.580 3.819 3.636 3.386 69.831

21c1ccccc1CN(CC)Cc2ccc(cc2)-c(c(o3)=O)cc(c34)cc(cc4)OCCNC(=O)/C=C/c5cc(F)cc(F)c5 4.004 4.331 3.669 3.566 4.045 67.789

31c1ccccc1CN(CC)Cc2ccc(cc2)-c(c(o3)=O)cc(c34)cc(cc4)OCCNC(=O)CCc5cc(F)c(F)cc5 3.936 4.140 4.141 3.720 4.352 67.368

41c1ccccc1CN(CC)Cc2ccc(cc2)-c(c(o3)=O)cc(c34)cc(cc4)OCCNC(=O)/C=C/c5cc(Cl)c(Cl)cc5 3.876 3.811 4.007 3.735 3.449 71.384

51c1ccccc1CN(CC)Cc2ccc(cc2)-c(c(o3)=O)cc(c34)ccc(c4)OCCNC(=O)Cc5cc(F)cc(F)c5 3.824 4.046 3.789 3.914 4.813 59.232

61c1ccccc1CN(CC)Cc2ccc(cc2)-c(c(o3)=O)cc(c34)ccc(c4)OCCNC(=O)/C=C/c5cc(F)cc(F)c5 3.917 3.604 3.887 3.861 3.498 57.466

71c1ccccc1CN(CC)Cc2ccc(cc2)-c(c(o3)=O)cc(c34)ccc(c4)OCCNC(=O)CCc5cc(F)c(F)cc5 3.943 3.577 4.092 3.998 3.420 61.743

81c1ccccc1CN(CC)Cc2ccc(cc2)-c(c(o3)=O)cc(c34)ccc(c4)OCCNC(=O)/C=C/c5cc(Cl)c(Cl)cc5 3.821 3.524 4.450 4.030 4.836 59.378

91

O=C(O)c(c1)cc(C(=O)O)cc1NC(=O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](N)CCC(=O)O

4.260 5.078 4.690 4.742 4.501 59.261

101

c1ccc(C(=O)O)cc1NC(=O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](N)CNC(=O)c3nn[nH]n3

5.086 5.039 5.136 5.329 4.960 65.744

112

O=C(O)c(c1)cc(C(=O)O)cc1NC(=O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](N)CNC(=O)c3nn[nH]n3

5.409 5.731 5.106 5.346 6.401 55.255

122

n1n[nH]nc1-c(c2)cc(-c3n[nH]nn3)cc2NC(=O)[C@H](O)[C@H](Cc4ccccc4)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](N)CCC(=O)O

5.194 5.081 5.280 5.192 5.296 62.357

132

n1n[nH]nc1-c(ccc2)cc2NC(=O)[C@H](O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](N)CNC(=O)c4nn[nH]n4

5.319 5.501 5.267 5.129 5.853 62.281

142

n1n[nH]nc1-c(c2)cc(-c3n[nH]nn3)cc2NC(=O)[C@H](O)[C@H](Cc4ccccc4)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](N)CNC(=O)c5nn[nH]n5

5.921 5.768 5.868 5.795 5.415 48.823

152

n1oc(=O)[nH]c1-c(ccc2)cc2NC(=O)[C@H](O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](N)CNC(=O)c4nn[nH]n4

5.180 5.055 5.355 5.477 5.786 52.241

162

n1oc(=S)[nH]c1-c(ccc2)cc2NC(=O)[C@H](O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](N)CNC(=O)c4nn[nH]n4

5.194 5.323 5.409 5.477 4.865 53.229

173

OC(=O)CC[C@@H](C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](N)CNC(=O)C(=O)O

4.076 4.318 5.120 4.920 4.467 64.265

183c1ccc(C(=O)O)cc1NC(=O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](N)CNC(=O)C(=O)O 4.796 5.234 5.006 5.059 4.068 62.413

193

O=C(O)c(c1)cc(C(=O)O)cc1NC(=O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](N)CNC(=O)C(=O)O

5.328 5.095 5.975 5.075 6.142 59.635

203

c1ccc(C(=O)O)cc1NC(=O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](N)CNC(=O)c3[nH]nnn3

5.086 4.960 5.560 5.630 5.463 62.248

213

O=C(O)c(c1)cc(C(=O)O)cc1NC(=O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](N)CNC(=O)c3[nH]nnn3

5.409 5.835 5.460 5.647 6.167 54.353

224 c1ccccc1-c2n(CC(=O)N=C(N)N)c(cc2)-c3ccccc3 2.432 2.780 2.027 2.300 0.156 67.287

234c1cccc(Cl)c1-c2n(CC(=O)N=C(N)N)c(cc2)-c3ccc(cc3)Oc4ccc(cc4)C(=O)C 3.155 3.311 2.762 2.680 3.561 61.584

3

244

c1ccccc1-c2n(CC(=O)N=C(N)N)c(cc2)C34C[C@@H]5C[C@H](C3)C[C@H](C4)C5

3.222 2.976 3.040 3.152 3.255 73.896

254CCCOc(cc1)ccc1-c(cc2)n(c2-c3ccccc3Cl)CC(=O)/N=C(N)\N[C@H](CC4)CC[C@@H]4C(=O)O 4.108 4.443 3.794 3.646 4.152 66.648

264CCCOc(cc1)ccc1-c(cc2)n(c2-c3ccccc3Cl)CC(=O)/N=C(N)\N[C@H]4CC[C@H](O)CC4 3.903 3.764 4.213 3.596 3.236 73.708

274 CCCOc(cc1)ccc1-c(cc2)n(c2-c3ccccc3Cl)CC(=O)/N=C(N)\NCCCC(=O)O 3.886 4.124 4.119 3.260 3.230 66.608

284 O=C(O)CCN/C(N)=N\C(=O)Cn(c1-c2ccccc2Cl)c(cc1)-c3ccc(cc3)OCCC 3.556 3.338 3.402 3.203 3.584 68.159

294 O=C(N)CCN/C(N)=N\C(=O)Cn(c1-c2ccccc2Cl)c(cc1)-c3ccc(cc3)OCCC 3.764 3.776 4.001 3.293 3.347 66.544304 OCCCN/C(N)=N\C(=O)Cn(c1-c2ccccc2Cl)c(cc1)-c3ccc(cc3)OCCC 3.917 3.815 3.397 3.373 3.629 67.101

314OC[C@H](O)CN/C(N)=N\C(=O)Cn(c1-c2ccccc2Cl)c(cc1)-c3ccc(cc3)OCCC 3.907 3.440 4.023 3.503 3.226 69.544

324 CCCOc(cc1)ccc1-c(cc2)n(c2-c3ccccc3Cl)CC(=O)/N=C(N)\NCCNC(=O)C 3.863 3.236 3.269 3.411 3.665 75.092

334 OCC(C)(C)CN/C(N)=N\C(=O)Cn(c1-c2ccccc2Cl)c(cc1)-c3ccc(cc3)OCCC 3.693 3.811 3.584 3.448 3.316 66.620344 CCCOc(cc1)ccc1-c(cc2)n(c2-c3ccccc3Cl)CC(=O)/N=C(N)\NCCCSC 3.493 4.256 4.090 3.288 3.637 79.265

354CCCOc(cc1)ccc1-c(cc2)n(c2-c3ccccc3Cl)CC(=O)/N=C(N)\NCCC4OCCO4 3.570 4.115 3.819 3.404 3.309 68.196

364 CCCOc(cc1)ccc1-c(cc2)n(c2-c3ccccc3Cl)CC(=O)/N=C(N)\NCCCn4cncc4 3.618 3.581 3.472 3.366 3.777 68.519

374 CCCOc(cc1)ccc1-c(cc2)n(c2-c3ccccc3Cl)CC(=O)/N=C(N)\NCc4cccs4 3.124 3.175 3.015 3.308 3.434 70.784384 CCCOc(cc1)ccc1-c(cc2)n(c2-c3ccccc3Cl)CC(=O)/N=C(N)\NCc4occc4 3.253 3.420 3.363 3.085 3.444 79.727

394CCCOc(cc1)ccc1-c(cc2)n(c2-c3ccccc3Cl)CC(=O)/N=C(N)\NCc4c(F)c(F)c(F)cc4 3.693 3.366 3.752 3.367 3.428 66.278

404CCCOc(cc1)ccc1-c(cc2)n(c2-c3ccccc3Cl)CC(=O)/N=C(N)\NCc4cc(OC)c(O)cc4 3.186 3.263 3.731 3.529 4.104 63.083

414C1[C@H](C2)C[C@@H](C3)C[C@H]2CC13c(cc4)n(c4-c5ccccc5)CC(=O)/N=C(N)\NCCCC#N 3.593 3.699 3.822 3.517 4.597 64.915

424OCCCN/C(N)=N\C(=O)Cn(c1-c2ccccc2)c(cc1)C34C[C@@H]5C[C@H](C3)C[C@H](C4)C5 3.622 3.399 3.583 3.520 3.599 67.513

434OCCN/C(N)=N\C(=O)Cn(c1-c2ccccc2)c(cc1)C34C[C@@H]5C[C@H](C3)C[C@H](C4)C5 3.167 3.292 2.863 3.241 3.229 66.798

444N#CCCN/C(N)=N\C(=O)Cn(c1-c2ccccc2)c(cc1)C34C[C@@H]5C[C@H](C3)C[C@H](C4)C5 3.509 3.597 3.387 3.406 3.995 68.430

454C1[C@H](C2)C[C@@H](C3)C[C@H]2CC13c(cc4)n(c4-c5ccccc5)CC(=O)/N=C(N)\NCCCCO 3.593 3.914 3.672 3.421 3.076 70.327

464OC[C@H](O)CN/C(N)=N\C(=O)Cn(c1-c2ccccc2)c(cc1)C34C[C@@H]5C[C@H](C3)C[C@H](C4)C5 3.271 3.426 3.445 3.685 3.656 70.396

474C1[C@H](C2)C[C@@H](C3)C[C@H]2CC13c(cc4)n(c4-c5ccccc5)CC(=O)/N=C(N)\NCCCn6cncc6 2.767 2.825 3.083 3.492 2.198 66.098

484C1[C@H](C2)C[C@@H](C3)C[C@H]2CC13c(cc4)n(c4-c5ccccc5)CC(=O)/N=C(N)\N[C@H]6CC[C@H](O)CC6 3.548 3.656 3.363 3.804 3.531 71.046

494C1[C@H](C2)C[C@@H](C3)C[C@H]2CC13c(cc4)n(c4-c5ccccc5)CC(=O)/N=C(N)\NC6CCCCC6 2.143 2.348 2.700 2.787 2.615 70.810

504C1[C@H](C2)C[C@@H](C3)C[C@H]2CC13c(cc4)n(c4-c5ccccc5)CC(=O)/N=C(N)\NCc6oc(nn6)C 3.177 3.088 3.487 3.421 3.736 70.855

514C1[C@H](C2)C[C@@H](C3)C[C@H]2CC13c(cc4)n(c4-c5ccccc5)CC(=O)/N=C(N)\NCc6scc(n6)C

3.559 3.247 3.458 3.153 3.276 74.226

524C1[C@H](C2)C[C@@H](C3)C[C@H]2CC13c(cc4)n(c4-c5ccccc5)CC(=O)/N=C(N)\NCCc6cccs6 3.253 2.931 3.019 3.578 3.540 71.607

534C1[C@H](C2)C[C@@H](C3)C[C@H]2CC13c(cc4)n(c4-c5ccccc5)CC(=O)/N=C(N)\NCc6cc(N)ccc6 3.128 3.229 3.172 3.404 3.406 62.578

544C1[C@H](C2)C[C@@H](C3)C[C@H]2CC13c(cc4)n(c4-c5ccccc5)CC(=O)/N=C(N)\NCCc6cscc6 3.248 2.777 3.199 3.443 4.212 66.144

555 c1cccc(c12)ccc(c2)C(=O)Nc3cc(Br)ccc3N4CCN(CC4)C(=O)OC(C)(C)C 2.770 3.468 2.654 2.748 3.070 67.996

565 c1cccc(c12)ccc(c2)C(=O)Nc3cc(Br)ccc3N4CCN(CC4)Cc5ccccc5 2.284 2.712 2.756 3.226 2.586 69.074

575c1cccc(c12)oc(=O)c(c2)C(=O)Nc3cc(Br)ccc3N4CCN(CC4)C(=O)OC(C)(C)C 3.000 3.187 2.889 2.719 3.668 65.290

585 c1cccc(c12)oc(=O)c(c2)C(=O)Nc3cc(Br)ccc3N4CCN(CC4)Cc5ccccc5 3.119 3.310 3.125 3.172 3.369 71.943

595c1ccc(OC)c(c12)oc(=O)c(c2)C(=O)Nc3cc(Br)ccc3N4CCN(CC4)C(=O)OC(C)(C)C 2.620 3.369 2.907 3.005 3.604 65.903

605c1ccc(OC)c(c12)oc(=O)c(c2)C(=O)Nc3cc(Br)ccc3N4CCN(CC4)Cc5ccccc5 2.260 2.437 2.589 2.457 2.113 73.836

4

615COc(c1)ccc(c12)c(cc(o2)=O)CC(=O)Nc3cc(Br)ccc3N4CCN(CC4)C(=O)OC(C)(C)C 4.032 4.187 4.812 3.432 4.447 66.704

625COc(c1)ccc(c12)c(cc(o2)=O)CC(=O)Nc3cc(Br)ccc3N4CCN(CC4)S(=O)(=O)c5cccs5 2.947 2.709 2.788 2.537 2.742 73.254

635c1cccc(c12)c(=O)cc(o2)C(=O)Nc3cc(Br)ccc3N4CCN(CC4)C(=O)OC(C)(C)C 2.721 2.927 2.920 2.329 2.078 63.487

645c1cccc(c12)c(=O)cc(o2)C(=O)Nc3cc(Br)ccc3N4CCN(CC4)S(=O)(=O)c5cccs5 2.585 2.563 2.485 2.594 2.840 72.495

655 c1cccc(c12)ccc(n2)C(=O)Nc3cc(Br)ccc3N4CCN(CC4)C(=O)OC(C)(C)C 2.770 2.947 2.382 2.809 2.205 78.068

666C1CCCCC1NC(=O)[C@H](C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(S(=O)(=O)C)ccc3 2.268 2.912 2.266 2.535 2.460 72.626

676C1CCCCC1NC(=O)[C@H](C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(ccc3)N(S4(=O)=O)CCC4 2.721 2.822 2.656 3.298 2.304 70.550

686C1CCCCC1NC(=O)[C@H](C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(ccc3)N4C(=O)CCC4 2.278 2.364 2.571 3.174 2.974 66.785

696C1CCCCC1NC(=O)[C@H](C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3ccc(cc3)NC(=O)C 1.208 2.744 1.876 2.853 1.022 72.938

706C1CCCCC1NC(=O)[C@H](C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(ccc3)S(=O)(=O)CCCCC 2.745 2.768 2.195 2.506 3.769 66.594

716C1CCCCC1NC(=O)[C@H](C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(cc(c3)OC)N4C(=O)CCC4 3.128 3.145 3.779 3.607 3.657 60.513

726C1CCCCC1NC(=O)[C@H](C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(cc(c3)OCC)N4C(=O)CCC4 4.229 4.768 4.045 3.553 4.314 61.783

736C1CCCCC1NC(=O)[C@H](C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(cc(c3)OC(C)C)N4C(=O)CCC4 3.921 2.962 3.606 3.500 4.001 68.821

746C1CCCCC1NC(=O)[C@H](C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(N4C(=O)CCC4)cc(c3)OCCCCC 4.495 4.900 4.025 3.684 4.326 73.226

756C1CCCCC1NC(=O)[C@H](C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(cc(c3)OCC)N4CCCC4 2.839 2.937 2.033 3.319 3.300 65.683

766C1CCCCC1NC(=O)[C@H](C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(N4C(=O)CCC4)cc(c3)OCCC 3.218 3.506 3.749 3.598 3.461 74.318

776C1CCCCC1NC(=O)[C@H](C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(cc(c3)NCC)N4C(=O)CCC4 4.886 4.933 4.697 3.731 4.452 70.999

786C1CCCCC1NC(=O)[C@H](C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(cc(c3)NC(C)C)N4C(=O)CCC4 4.409 5.015 4.783 3.741 4.008 69.052

796C1CCCCC1NC(=O)[C@H](C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(N4C(=O)CCC4)cc(c3)NCC(C)C 3.745 3.866 3.410 3.780 4.268 65.071

806C1CCCCC1NC(=O)[C@H](C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(N4C(=O)CCC4)cc(c3)C5CCCC5 3.066 3.512 3.965 3.241 3.450 77.432

816C1CCCCC1NC(=O)[C@H](C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(cc(c3)CCC)N4C(=O)CCC4 4.143 4.182 3.998 3.354 3.802 66.116

827FC(F)(F)c(c1)cccc1CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3c(F)c(cc(c3)NCC)N(S4(=O)=O)CCCC4 5.699 4.757 4.987 5.557 6.050 69.100

837FC(F)(F)c(c1)cccc1CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3c(F)c(cc(c3)NCC)N4C(=O)CCC4 5.046 4.430 4.963 4.304 5.331 69.870

847CCn(c1)ncc1CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(cc(c3)NCC)N(S4(=O)=O)CCCC4 5.000 5.411 5.656 4.275 4.949 65.479

857FC(F)(F)c(c1)cccc1CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(cc(c3)NCC)N4C(=O)CCC4 4.310 3.624 5.107 4.254 5.313 69.197

867FC(F)(F)c(c1)cccc1CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(c(C)c(c3)NCC)N4C(=O)CCC4 4.201 3.418 3.656 4.159 4.318 77.509

877FC(F)(F)c(c1)cccc1CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(c(OC)c(c3)NCC)N4C(=O)CCC4 3.959 4.763 3.022 4.186 4.220 75.150

887FC(F)(F)c(c1)cccc1CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(cc(c3)NCC)N(S4(=O)=O)CCCC4 5.301 5.382 5.410 4.459 5.622 70.802

897FC(F)(F)c(c1)cccc1CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(c(C)c(c3)NCC)N(S4(=O)=O)CCCC4 4.638 4.572 4.293 4.450 4.532 68.485

907FC(F)(F)c(c1)cccc1CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(c(OC)c(c3)NCC)N(S4(=O)=O)CCCC4 4.745 4.135 3.896 4.819 5.716 68.375

917FC(F)(F)c(c1)cccc1CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c(cc(c34)n(cn4)CC)cc3N5C(=O)CCC5 4.721 4.915 4.794 5.121 4.344 69.468

927FC(F)(F)c(c1)cccc1CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c(cc(c34)n(cc4)CC)cc3N5C(=O)CCC5 4.638 4.540 4.316 4.248 4.369 67.021

937FC(F)(F)c(c1)cccc1CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c(cc(c34)c(c[nH]4)CC)cc3N5C(=O)CCC5 4.585 3.997 3.751 4.463 4.348 70.322

5

947FC(F)(F)c(c1)cccc1CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c(cc(c34)c(CC)cn4C)cc3N5C(=O)CCC5 4.398 3.803 4.037 4.426 4.367 69.253

957FC(F)(F)c(c1)cccc1CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c(cc(c34)n(nc4)CC)cc3N5C(=O)CCC5 4.553 3.954 3.919 4.537 4.667 71.398

967FC(F)(F)c(c1)cccc1CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c(cc(c34)n(nn4)CC)cc3N5C(=O)CCC5 4.469 4.603 4.629 4.080 3.817 69.098

977FC(F)(F)c(c1)cccc1CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c(cc(c34)c(co4)CC)cc3N5C(=O)CCC5 4.060 4.172 4.363 4.358 4.340 71.488

987FC(F)(F)c(c1)cccc1CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c(cc(c34)c(ccn4)CC)cc3N5C(=O)CCC5 3.678 4.243 4.219 4.449 3.334 62.486

997FC(F)(F)c(c1)cccc1CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c(cc(c34)n(c(=O)[nH]4)CC)cc3N5C(=O)CCC5 3.377 3.901 3.423 3.825 4.371 73.675

1007FC(F)(F)c(c1)cccc1C(C)(C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(cc(c3)NCC)N(S4(=O)=O)CCCC4 5.222 5.372 4.597 4.756 5.071 82.238

1017c1cc(OC)cc(c12)[C@H](CC2)NC[C@@H](O)[C@H](Cc3ccccc3)NC(=O)c4cc(cc(c4)NCC)N(S5(=O)=O)CCCC5 4.745 4.824 4.966 5.068 5.765 54.780

1027N#Cc(c1)cncc1CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(cc(c3)NCC)N(S4(=O)=O)CCCC4 4.398 3.966 4.362 4.456 3.854 57.513

1038 c1ccccc1-c(n2OC)nc(c23)nccc3 0.032 0.833 0.689 0.933 1.102 48.5761048 n1c(N)[nH]c(c12)ccc(Cl)c2 0.136 -0.602 -0.499 0.565 1.511 56.3101058 c1cc(Cl)cc(c12)nc(N)n2CCCO 0.114 0.110 0.695 0.299 0.781 55.7961068 c1ccnc(n12)ncc2-c3cccc(Cl)c3 0.064 0.534 0.456 1.044 0.125 56.1871078 c1ccnc(n12)ncc2-c3ccncc3 -0.003 0.795 0.393 1.107 -0.115 56.2441088 c1cccc(c12)C(=O)C(C2=O)(O)O 0.110 -0.055 0.392 0.265 1.127 58.3951098 c1c(Cl)ccc(c12)n(c(n2)N)CCCC(=O)NCc3ccccc3 -0.147 0.089 0.996 0.378 1.170 57.6911108 c1c(Cl)ccc(c12)n(c(n2)N)CCCC(=O)N(C)C3CCCCC3 1.585 1.234 1.420 0.599 1.480 48.1081118 c1c(Cl)ccc(c12)n(c(n2)N)CCCC(=O)NC(C)C 0.714 0.605 0.536 0.301 0.534 57.5921128 c1c(Cl)ccc(c12)n(c(n2)N)CCCC(=O)NCCN3CCOCC3 0.082 0.816 0.513 0.338 0.890 57.5531138 c1c(Cl)ccc(c12)n(c(n2)N)CCCC(=O)NCC[C@H]3CCNC3 0.353 1.485 0.907 0.451 1.388 64.2651148 c1c(Cl)ccc(c12)n(c(n2)N)CCCC(=O)NCc3ccccn3 0.371 0.881 1.020 0.343 0.137 63.8821158 c1c(Cl)ccc(c12)n(c(n2)N)CCCC(=O)NCC3CCCCC3 1.081 1.238 1.426 0.454 1.487 69.6781168 c1c(Cl)ccc(c12)n(c(n2)N)CCCC(=O)NC3CCN(C)CC3 0.488 1.005 1.578 0.425 0.344 58.2041178 c1c(Cl)ccc(c12)n(c(n2)N)CCCC(=O)NCc3cc(F)ccc3 0.604 0.268 0.514 0.647 0.647 51.8331188 c1c(Cl)ccc(c12)n(c(n2)N)CCCC(=O)NCC3CC3 -0.455 0.741 0.393 0.448 -0.334 49.4571198 c1c(Cl)ccc(c12)n(c(n2)N)CCCC(=O)N(C)Cc3cc(F)ccc3 0.712 1.376 1.673 0.861 0.502 74.2331208 c1c(Cl)ccc(c12)n(c(n2)N)CCCC(=O)N(C)CC3CCCCC3 1.229 1.530 1.611 0.656 1.772 80.533

1219COc(c1)cccc1CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cccc(c3)C(=O)N(CCC)CCC 3.721 3.767 3.719 3.970 3.635 63.063

1229COc(c1)cccc1CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c3cccc(c3)C(=O)N(CCC)CCC 4.745 3.984 4.472 4.371 4.684 63.082

1239COc(c1)cccc1CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cn(C(=O)N(CC)CC)c(c34)cccc4 2.824 3.372 3.366 3.879 2.503 53.764

1249COc(c1)cccc1CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cn(c(c34)cccc4)C(=O)N(CCC)CCC 3.620 3.600 3.660 3.704 2.920 54.208

1259COc(c1)cccc1CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cn(c(c34)cccc4)C(=O)N(CCCC)CCCC 4.027 4.210 4.377 3.734 4.197 59.936

1269COc(c1)cccc1CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c3cn(c(c34)cccc4)C(=O)N(CCCC)CCCC 4.347 4.572 4.586 4.136 4.404 54.023

1279COc(c1)cccc1CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cn(CCCC)c(c34)cccc4 1.420 2.027 2.000 2.015 1.866 48.088

1289COc(c1)cccc1CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cn(c(c34)cccc4)S(=O)(=O)CCCC 2.509 4.347 3.556 2.896 2.725 57.816

1299COc(c1)cccc1CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c3cn(c(c34)cccc4)C(=O)OCCCC 2.959 3.439 2.966 3.825 2.345 57.302

1309COc(c1)cccc1CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c3cn(c(c34)cccc4)C(=O)NCCCC 3.721 3.528 3.662 4.132 3.327 31.358

1319COc(c1)cccc1CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c3cn(c(c34)cccc4)C(=O)N(C)CCCC 5.131 4.949 5.119 4.341 5.349 57.525

1329COc(c1)cccc1CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c3cn(c(c34)cc(F)cc4)C(=O)N(C)CCCC 4.180 4.236 3.569 4.318 4.409 71.900

1339COc(c1)cccc1CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c3cn(c(c34)cc(C#N)cc4)C(=O)N(C)CCCC 3.921 3.567 3.782 4.332 3.737 64.717

1349COc(c1)cccc1CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c3cn(c(c34)ccc(F)c4)C(=O)N(C)CCCC 4.886 4.464 4.314 4.339 4.362 67.957

1359COc(c1)cccc1CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c3cn(c(c 4.523 5.222 4.487 4.275 4.323 66.310

6

34)ccc(Cl)c4)C(=O)N(C)CCCC

1369COc(c1)cccc1CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c3cn(c(c34)ccc(c4)C#N)C(=O)N(C)CCCC 4.745 4.818 4.766 4.354 4.270 65.096

1379COc(c1)cccc1CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c3cn(c(c34)ccc(c4)C(F)(F)F)C(=O)N(C)CCCC 3.796 3.870 3.879 4.385 3.406 64.072

1389COc(c1)cccc1CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c3cn(C(=O)N(C)CCCC)c(c34)ccc(c4)C(=O)OCc5ccccc5 3.066 2.880 3.641 4.719 3.211 61.632

1399COc(c1)cccc1CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c3cn(c(c34)ccc(c4)C(=O)O)C(=O)N(C)CCCC 4.155 4.589 4.528 4.474 4.881 53.789

1409COc(c1)cccc1CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c3cn(c(c34)nccc4)C(=O)N(C)CCCC 4.481 4.181 3.458 4.255 4.738 67.282

1419c1c(Br)cccc1CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cn(c(c34)nccc4)C(=O)N(C)CCCC 4.638 3.551 3.676 3.684 3.943 67.032

1429CCc(c1)cccc1CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c3cn(c(c34)nccc4)C(=O)N(C)CCCC 5.066 4.324 4.638 3.943 5.640 65.714

1439CCc(c1)cccc1C2(CC2)NC[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)c4cn(c(c45)nccc5)C(=O)N(C)CCCC 4.092 3.107 3.994 4.436 4.006 49.730

1449c1cccc(c1OC)CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cn(c(c34)nccc4)C(=O)N(C)CCCC 2.187 2.383 2.940 3.765 2.610 53.443

1459COc(c1)cccc1CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c3cn(c(c34)nccc4)C(=O)N(C)CCCCC

4.495 4.486 4.843 4.197 4.361 58.177

1469COc(c1)cccc1CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c3cn(c(c34)nccc4)C(=O)N(C)CCC(C)C 4.553 4.313 4.603 4.258 4.706 56.145

1479COc(c1)cccc1CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c3cn(c(c34)nccc4)C(=O)N(CCC)CC5CC5 3.678 3.449 3.707 3.763 3.305 51.523

1489COc(c1)cccc1CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c3cn(c(c34)nccc4)C(=O)N(C)CCOC 4.137 4.490 4.473 4.406 4.519 63.677

1499COc(c1)cccc1CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c3cn(c(c34)nccc4)C(=O)N5CCC[C@@H]5COC 5.000 4.634 4.878 4.232 5.173 70.510

1509COc(c1)cccc1CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c3cn(c(c34)nccc4)C(=O)N5CCC[C@@H]5COCC 4.921 4.599 4.200 4.159 4.684 75.738

1519COc(c1)cccc1CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c3cn(c(c34)nccc4)C(=O)N5CCCC[C@@H]5COC 4.523 4.365 4.676 4.105 4.247 65.897

1529COc(c1)cccc1CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c3cn(c(c34)nccc4)C(=O)N5CCCC[C@@H]5COCC 4.585 4.691 4.957 4.067 4.843 51.433

15310CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)CCC(C)C 2.854 3.002 3.593 2.595 2.492 46.159

15410CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CCC(C)C 2.432 2.846 2.619 2.499 2.966 46.159

15510CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)CCC(C)C 2.620 2.366 3.187 2.725 3.670 67.507

15610CCCCNC(=O)[C@H](C)C[C@H](O)[C@H]1NC(=O)[C@H](C)NC(=O)CCCCCC[C@H](C1)C 2.796 2.755 3.031 2.659 3.055 60.083

15710CCCCNC(=O)[C@H](C)C[C@H](O)[C@H]1NC(=O)[C@H](C)NC(=O)CCCCCCC[C@H](C1)C 3.229 2.967 2.848 2.701 3.141 60.937

15810CCCCNC(=O)[C@H](C)C[C@H](O)[C@H]1NC(=O)[C@H](C)NC(=O)CCCCCCCCC1 2.119 2.743 2.792 2.651 1.849 74.251

15910CCCCNC(=O)[C@H](C)C[C@H](O)[C@H]1NC(=O)[C@H](C)NC(=O)CCCCCCCC[C@H](C1)C 3.602 3.391 3.312 2.720 3.239 61.496

16010CCCCNC(=O)[C@H](C)C[C@H](O)[C@H]1NC(=O)[C@H](C)NC(=O)CCCCCCCCC[C@H](C1)C 2.678 2.378 2.844 2.743 2.403 53.248

16110CCCCNC(=O)[C@H](C)C[C@H](O)[C@H]1NC(=O)[C@H](C)N(C)C(=O)CCCCCCC[C@H](C1)C 2.602 2.017 2.565 2.774 2.684 80.953

16210CCCCNC(=O)[C@H](C)C[C@H](O)[C@H]1NC(=O)[C@H](C)N(C)C(=O)CCCCCCCC[C@H](C1)C 3.824 3.259 3.717 2.793 3.505 66.084

16311c1ccccc1C[C@@H]([C@H](O)CNC2CC2)NC(=O)c3cc(N(C)S(=O)(=O)C)cc(c3)C(=O)N[C@H](C)c4ccccc4 3.551 3.138 2.752 3.312 3.006 67.542

16411c1ccccc1C[C@@H]([C@H](O)CNC2CC2)NC(=O)c3cc(O)cc(c3)C(=O)N[C@H](C)c4ccccc4 2.801 2.751 2.402 2.964 2.854 58.644

16511c1ccccc1C[C@@H]([C@H](O)CNC2CC2)NC(=O)c3cc(OC)cc(c3)C(=O)N[C@H](C)c4ccccc4 2.601 2.806 3.367 3.061 2.793 65.871

16611c1ccccc1C[C@@H]([C@H](O)CNC2CC2)NC(=O)c3cc(C#C)cc(c3)C(=O)N[C@H](C)c4ccccc4 3.051 2.853 3.044 2.680 3.481 71.015

16711c1ccccc1C[C@@H]([C@H](O)CNC2CC2)NC(=O)c3cc(-c4ccsc4)cc(c3)C(=O)N[C@H](C)c5ccccc5 2.651 3.323 3.194 2.712 2.206 67.903

7

16811c1ccccc1C[C@@H]([C@H](O)CNC2CC2)NC(=O)c3cc(-c4ccc(Cl)cc4)cc(c3)C(=O)N[C@H](C)c5ccccc5 3.091 3.676 3.312 2.997 3.020 71.918

16911c1ccccc1C[C@@H]([C@H](O)CNC2CC2)NC(=O)c3cc(C#Cc4ccccc4)cc(c3)C(=O)N[C@H](C)c5ccccc5 2.951 2.728 2.846 2.822 2.620 64.715

17011c1ccccc1C[C@@H]([C@H](O)CNC2CC2)NC(=O)c3cc(cc(c3)C(=O)N[C@H](C)c4ccccc4)-c5nnn(c5)Cc6ccccc6 2.901 3.190 3.488 3.506 2.413 72.616

17111c1ccccc1C[C@@H]([C@H](O)CNC2CC2)NC(=O)c3cc(N(S4(=O)=O)CCC4)cc(c3)C(=O)N[C@H](C)c5ccccc5 2.751 2.285 2.689 3.804 2.896 69.155

17211c1ccccc1C[C@@H]([C@H](O)CNC2CC2)NC(=O)c3cc(N(S4(=O)=O)CCCC4)cc(c3)C(=O)N[C@H](C)c5ccccc5 3.801 3.863 3.302 3.787 4.955 60.686

17311c1ccccc1C[C@@H]([C@H](O)CNC2CC2)NC(=O)c(c3)cc(c(c34)cc(o4)C)C(=O)N[C@H](C)c5ccccc5 3.281 3.763 3.367 2.930 3.118 61.496

17411c1ccccc1C[C@@H]([C@H](O)CNC2CC2)NC(=O)c(c3)cc(c(c34)CCCO4)C(=O)N[C@H](C)c5ccccc5 4.201 3.594 3.406 3.343 4.365 50.051

17511c1ccccc1C[C@@H]([C@H](O)CNC2CC2)NC(=O)c(c3)cc(c(c34)CCCCO4)C(=O)N[C@H](C)c5ccccc5 4.252 4.412 4.143 3.240 4.282 60.674

17611c1ccccc1C[C@@H]([C@H](O)CNC2CC2)NC(=O)c(c3)cc(c(c34)CCCO4)C(=O)N[C@H](C)c5ccc(F)cc5 3.131 3.283 4.106 3.390 3.407 59.391

17711c1ccccc1C[C@@H]([C@H](O)CNC2CC2)NC(=O)c(c3)cc(c(c34)CCCCO4)C(=O)N[C@H](C)c5ccc(F)cc5 3.582 3.843 3.578 3.286 3.368 67.267

17811c1ccccc1C[C@@H]([C@H](O)CNC2CC2)NC(=O)c3cc(cc(c34)oc(c4)C)C(=O)N[C@H](C)c5ccccc5 3.001 2.940 3.555 2.958 3.499 47.835

17911c1ccccc1C[C@@H]([C@H](O)CNC2CC2)NC(=O)c3cc(cc(c34)OCCC4)C(=O)N[C@H](C)c5ccccc5 3.951 3.513 4.078 3.096 3.736 55.167

18011c1ccccc1C[C@@H]([C@H](O)CNC2CC2)NC(=O)c3cc(cc(c34)OCCCC4)C(=O)N[C@H](C)c5ccccc5 4.051 3.920 4.865 3.078 4.428 52.974

18112 n1cccc(c1F)-c(ccc2)cc2[C@@]3(C(=O)N(C)C(=N3)N)c4ccc(cc4)OC(F)F 5.000 4.319 4.031 4.385 4.926 54.73318212 FC(F)Oc(cc1)ccc1[C@]2(C(=O)N(C)C(=N2)N)c3ccccc3 3.770 3.040 3.390 3.200 3.373 55.55118312 n1cccc(c1F)-c(ccc2)cc2[C@@]3(C(=O)N(C)C(=N3)N)c4ccc(cc4)OC 4.523 4.494 4.389 4.277 4.627 55.928

18412n1cccc(c1F)-c(ccc2)cc2[C@@]3(C(=O)N(C)C(=N3)N)c4ccc(cc4)OC(F)(F)F 4.222 4.184 4.232 4.512 4.631 53.847

18512 n1cccc(c1F)-c(ccc2)cc2[C@@]3(C(=O)N(C)C(=N3)N)c4ccc(cc4)OCCF 4.523 3.758 4.072 4.443 4.938 59.51818612 FC(F)(F)Oc(cc1)ccc1[C@]2(C(=O)N(C)C(=N2)N)c3ccccc3 2.848 1.927 1.912 2.267 2.433 59.01818712 FCCOc(cc1)ccc1[C@]2(C(=O)N(C)C(=N2)N)c3ccccc3 2.907 3.074 3.159 4.069 2.583 63.82218812 FC(F)Oc(cc1)ccc1[C@]2(C(=O)N(C)C(=N2)N)c3cc(CC)ccc3 3.046 3.693 3.430 4.182 2.995 59.68218912 c1ccc(CCC)cc1[C@@]2(C(=O)N(C)C(=N2)N)c3ccc(cc3)OC(F)F 4.046 3.752 4.063 4.182 4.272 60.83819012 CCCCc(ccc1)cc1[C@@]2(C(=O)N(C)C(=N2)N)c3ccc(OC(F)F)cc3 4.523 4.266 4.105 4.200 4.237 60.03619112 FC(F)Oc(cc1)ccc1[C@]2(C(=O)N(C)C(=N2)N)c3cc(ccc3)CCCCC 4.046 4.372 4.509 4.188 3.731 59.14419212 FC(F)Oc(cc1)ccc1[C@]2(C(=O)N(C)C(=N2)N)c3cc(ccc3)C[C@H](C)CC 3.959 4.115 4.448 4.248 4.279 60.280

19312FC(F)(F)CCCc(ccc1)cc1[C@@]2(C(=O)N(C)C(=N2)N)c3ccc(cc3)OC(F)F 4.222 4.294 4.116 4.189 4.014 64.851

19412 N#CCCCc(ccc1)cc1[C@@]2(C(=O)N(C)C(=N2)N)c3ccc(cc3)OC(F)F 4.301 4.356 4.150 4.210 4.604 60.81919512 FCCCC(=O)c(ccc1)cc1[C@@]2(C(=O)N(C)C(=N2)N)c3ccc(cc3)OC(F)F 4.097 3.437 4.197 4.123 5.114 62.678

19612FC(F)Oc(cc1)ccc1[C@]2(C(=O)N(C)C(=N2)N)c3cc(ccc3)[C@H](F)CCCF 4.097 3.908 4.361 4.135 3.861 58.492

19712 FC(F)Oc(cc1)ccc1[C@]2(C(=O)N(C)C(=N2)N)c3cc(ccc3)/C=C/CCF 4.398 4.410 4.537 4.309 4.314 64.55419812 FC(F)Oc(cc1)ccc1[C@]2(C(=O)N(C)C(=N2)N)c3cc(ccc3)/C=C/CC(F)F 4.523 4.385 4.339 4.296 4.318 62.81719912 FC(F)Oc(cc1)ccc1[C@]2(C(=O)N(C)C(=N2)N)c3cc(ccc3)/C=C/C4CC4 4.046 4.323 4.682 4.303 4.279 54.348

20012FC(F)Oc(cc1)ccc1[C@]2(C(=O)N(C)C(=N2)N)c3cc(ccc3)/C(F)=C/C4CC4 4.699 4.491 4.372 4.340 4.630 53.493

20112FC(F)Oc(cc1)ccc1[C@]2(C(=O)N(C)C(=N2)N)c3cc(ccc3)/C(F)=C\C4CC4 3.268 2.658 2.639 4.340 3.404 56.021

20212 FC(F)Oc(cc1)ccc1[C@]2(C(=O)N(C)C(=N2)N)c3cc(ccc3)/C=C/COC 4.699 4.234 4.341 4.438 4.939 61.10320312 FC(F)Oc(cc1)ccc1[C@]2(C(=O)N(C)C(=N2)N)c3cc(ccc3)/C=C/CCOC 4.699 4.189 4.896 4.337 4.362 55.53020412 FC(F)Oc(cc1)ccc1[C@]2(C(=O)N(C)C(=N2)N)c3cc(ccc3)/C=C/CCCOC 4.301 4.115 4.867 4.283 4.175 58.29320512 FC(F)Oc(cc1)ccc1[C@]2(C(=O)N(C)C(=N2)N)c3cc(ccc3)/C=C/CCO 4.301 3.869 4.406 4.339 4.357 61.68520612 FC(F)Oc(cc1)ccc1[C@]2(C(=O)N(C)C(=N2)N)c3cc(ccc3)/C=C/CCCO 4.398 4.477 4.435 4.290 5.396 57.60120712 FC(F)Oc(cc1)ccc1[C@]2(C(=O)N(C)C(=N2)N)c3cc(C#C)ccc3 3.585 3.518 3.149 4.388 3.599 56.41820812 FC(F)Oc(cc1)ccc1[C@]2(C(=O)N(C)C(=N2)N)c3cc(ccc3)C#CC 4.699 4.469 4.250 4.413 4.625 64.55920912 FC(F)Oc(cc1)ccc1[C@]2(C(=O)N(C)C(=N2)N)c3cc(ccc3)C#CCC 4.398 4.530 4.544 4.399 4.622 59.27421012 CCCC#Cc(ccc1)cc1[C@@]2(C(=O)N(C)C(=N2)N)c3ccc(cc3)OC(F)F 4.523 4.494 4.172 4.406 4.071 61.65221112 FC(F)Oc(cc1)ccc1[C@]2(C(=O)N(C)C(=N2)N)c3cc(ccc3)C#CCF 5.000 4.281 4.455 4.405 4.669 61.14021212 FC(F)Oc(cc1)ccc1[C@]2(C(=O)N(C)C(=N2)N)c3cc(ccc3)C#CCCF 5.000 4.301 4.414 4.385 4.609 66.24621312 FC(F)Oc(cc1)ccc1[C@]2(C(=O)N(C)C(=N2)N)c3cc(ccc3)C#CCCCCF 4.398 4.373 4.804 4.423 4.622 60.802

8

21412 FC(F)Oc(cc1)ccc1[C@]2(C(=O)N(C)C(=N2)N)c3cc(ccc3)C#CC(C)C 4.699 4.622 4.451 4.397 4.372 59.38621512 FC(F)Oc(cc1)ccc1[C@]2(C(=O)N(C)C(=N2)N)c3cc(ccc3)C#CC4CC4 4.699 4.888 4.736 4.421 4.625 61.621

21612FC(F)Oc(cc1)ccc1[C@]2(C(=O)N(C)C(=N2)N)c3cc(ccc3)C#CC4CCCCC4 3.481 3.247 3.580 4.414 3.213 60.835

21712 FC(F)Oc(cc1)ccc1[C@]2(C(=O)N(C)C(=N2)N)c3cc(ccc3)C#CCOC 4.699 4.697 4.774 4.409 4.660 60.59721812 FC(F)Oc(cc1)ccc1[C@]2(C(=O)N(C)C(=N2)N)c3cc(ccc3)C#CCCOC 4.699 4.634 4.825 4.409 4.327 57.18721912 FC(F)Oc(cc1)ccc1[C@]2(C(=O)N(C)C(=N2)N)c3cc(ccc3)C#CCCO 5.000 4.639 3.978 4.428 4.623 58.22322012 FC(F)Oc(cc1)ccc1[C@]2(C(=O)N(C)C(=N2)N)c3cc(ccc3)C#CCCCCO 5.000 4.626 4.761 4.422 4.640 60.44522112 FC(F)Oc(cc1)ccc1[C@]2(C(=O)N(C)C(=N2)N)c3cc(c(F)cc3)OCCF 3.921 4.296 4.512 4.469 4.234 61.25622212 FC(F)Oc(cc1)ccc1[C@]2(C(=O)N(C)C(=N2)N)c3cc(c(F)cc3)OCCCF 5.000 4.399 4.467 4.462 5.107 63.80722312 FC(F)Oc(cc1)ccc1[C@]2(C(=O)N(C)C(=N2)N)c3cc(c(F)cc3)OCCCCF 4.000 4.611 4.572 4.434 4.139 59.829

22412 FC(F)Oc(cc1)ccc1[C@]2(C(=O)N(C)C(=N2)N)c3cc(ccc3)OCCC(F)(F)F 3.699 4.470 4.378 4.300 3.344 53.67722512 FC(F)Oc(cc1)ccc1[C@]2(C(=O)N(C)C(=N2)N)c3cc(ccc3)OCC4CC4 4.699 4.318 4.514 4.284 4.458 58.42322612 FC(F)Oc(cc1)ccc1[C@]2(C(=O)N(C)C(=N2)N)c3cc(OC(F)F)ccc3 3.699 3.840 3.506 4.283 3.444 62.91922712 FC(F)Oc(cc1)ccc1[C@]2(C(=O)N(C)C(=N2)N)c3cc(ccc3)OCC(F)F 4.523 3.626 3.876 4.407 4.258 57.88822812 FC(F)Oc(cc1)ccc1[C@]2(C(=O)N(C)C(=N2)N)c3cc(c(F)cc3)OCC(F)F 4.155 3.903 3.726 4.494 5.164 57.35922912 FC(F)Oc(cc1)ccc1[C@]2(C(=O)N(C)C(=N2)N)c3cc(ccc3)OCCC(F)F 5.000 4.332 4.480 4.340 5.422 60.944

23012FC(F)Oc(cc1)ccc1[C@]2(C(=O)N(C)C(=N2)N)c3cc(c(F)cc3)OCCC=C(F)F 4.523 4.204 4.107 4.429 4.799 57.920

23112 FC(F)Oc(cc1)ccc1[C@]2(C(=O)N(C)C(=N2)N)c3cc(ccc3)OCCC=C(F)F 4.523 4.951 4.750 4.269 4.864 58.27623212 FC(F)Oc(cc1)c(C)cc1[C@]2(C(=O)N(C)C(=N2)N)c3ccccc3 4.097 3.731 3.894 4.175 4.508 58.69623312 FC(F)Oc(cc1)ccc1[C@]2(C(=O)N(C)C(=N2)N)c3cc(c(F)cc3)C#CC4CC4 4.699 4.223 4.524 4.544 4.137 57.999

23412FC(F)Oc(cc1)c(C)cc1[C@]2(C(=O)N(C)C(=N2)N)c3cc(c(F)cc3)C#CC4CC4 4.699 4.926 4.909 4.714 4.101 54.683

23512 FC(F)Oc(cc1)ccc1[C@]2(C(=O)N(C)C(=N2)N)c3cc(c(F)cc3)C#CCOC 4.921 4.490 4.628 4.523 4.861 68.46023612 FC(F)Oc(cc1)c(C)cc1[C@]2(C(=O)N(C)C(=N2)N)c3cc(c(F)cc3)C#CCOC 4.886 4.591 4.657 4.694 4.916 68.71323712 FC(F)Oc(cc1)c(C)cc1[C@]2(C(=O)N(C)C(=N2)N)c3cc(c(F)cc3)OCC(F)F 4.824 4.312 4.104 4.681 4.603 84.32423812 FC(F)Oc(cc1)c(C)cc1[C@]2(C(=O)N(C)C(=N2)N)c3cc(ccc3)C#CC4CC4 4.658 4.657 4.719 4.588 4.544 91.88223912 FC(F)Oc(cc1)c(C)cc1[C@]2(C(=O)N(C)C(=N2)N)c3cc(c(F)cc3)C#CCF 4.699 4.719 4.489 4.693 4.664 69.08924012 FC(F)Oc(cc1)c(C)cc1[C@]2(C(=O)N(C)C(=N2)N)c3cc(c(F)cc3)C#CCCC 4.523 4.568 4.618 4.707 4.790 81.33324112 FC(F)Oc(cc1)c(C)cc1[C@]2(C(=O)N(C)C(=N2)N)c3cc(ccc3)C#CCCC 4.854 4.865 4.708 4.574 4.559 28.65024212 FC(F)Oc(cc1)ccc1[C@]2(C(=O)N(C)C(=N2)N)c3cc(c(F)cc3)C#CC 4.387 4.273 4.392 4.545 4.049 50.12424313 Oc1cc(O)cc(c1)O 1.438 0.499 0.648 1.367 1.605 52.86024413 Oc1cc(O)cc(o2)c1oc(c23)cc(O)c4c3oc5c(o4)cc(O)cc5O 2.272 1.390 1.601 2.304 3.057 48.60424513 c1c(O)cc(O)c(O2)c1Oc(c23)c(O)cc(O)c3Oc4cc(O)cc(c4)O 1.914 2.158 1.712 2.163 1.840 50.417

24613c1c(O)cc(O)cc1Oc2c(O)cc(O)c(c23)Oc4c(O3)c(O)cc5c4c6c(o5)c(c(O)cc6O)Oc7cc(O)cc(c7)O 2.672 3.156 3.207 3.745 2.441 55.093

24713c1c(O)cc(O)cc1Oc2c(O)cc(O)c(c23)Oc4c(O3)c(O)cc(c4)Oc5c(O)cc(cc5O)Oc6c(O)cc(O)c(c67)Oc8c(O7)c(O)cc(c8)O 2.656 2.878 2.902 2.266 2.464 54.258

24813 Oc1cc(O)cc(O)c1Oc2cc(O)cc(O)c2Oc3cc(O)cc(c3)O 1.933 1.817 2.114 2.019 2.844 51.401

24913c1c(O)cc(O)cc1Oc2c(O)cc(O)c(c23)Oc4c(O3)c(O)cc(c4)Oc5c(O)cc(O)cc5O 2.066 2.653 1.995 2.624 2.165 54.306

25014

n1[nH]nnc1-c(ccc2)cc2NC(=O)[C@H](O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC4CCCCC4)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](N)CNC(=O)c5[nH]c(=O)[nH]c(=O)c5F

5.252 5.308 4.979 5.410 4.698 42.601

25115Fc1cc(F)cc(c1)C[C@H](NC(=O)C)[C@H](O)CNC2(CCCCC2)c3cccc(c3)C(C)(C)C 4.328 3.570 4.247 3.746 4.204 45.868

25215Fc1cc(F)cc(c1)C[C@H](NC(=O)C)[C@H](O)CNC2(CCCCC2)c3cccc(c3)-n4cccn4 4.229 3.266 3.597 2.987 4.544 46.774

25315Fc1cc(F)cc(c1)C[C@H](NC(=O)C)[C@H](O)CNC2(CCOCC2)c3cccc(c3)C(C)(C)C 4.215 3.203 4.103 3.318 4.503 45.476

25415Fc1cc(F)cc(c1)C[C@H](NC(=O)C)[C@H](O)CN[C@]2(COCCC2)c3cccc(c3)-n4cccn4 3.569 3.036 3.702 3.115 3.518 45.029

25515Fc1cc(F)cc(c1)C[C@H](NC(=O)C)[C@H](O)CNC2(CCCC2)c3cccc(c3)C(C)(C)C 3.658 3.195 3.467 3.721 3.028 49.149

25615Fc1cc(F)cc(c1)C[C@H](NC(=O)C)[C@H](O)CN[C@]2(COCC2)c3cccc(c3)-n4cccn4 2.620 2.743 2.967 2.925 2.438 47.748

25715Fc1cc(F)cc(c1)C[C@H](NC(=O)C)[C@H](O)CNC2(CCNCC2)c3cccc(c3)C(C)(C)C 2.328 2.335 2.087 2.684 2.756 43.893

25815Fc1cc(F)cc(c1)C[C@H](NC(=O)C)[C@H](O)CNC2(CCN(CC2)C(=O)N)c3cccc(c3)C(C)(C)C 3.420 4.100 3.674 3.456 3.197 44.953

25915Fc1cc(F)cc(c1)C[C@H](NC(=O)C)[C@H](O)CN[C@@]2(CC(=O)NCC2)c3cccc(c3)C(C)(C)C 4.745 4.747 4.727 4.412 4.541 43.020

9

26015Fc1cc(F)cc(c1)C[C@H](NC(=O)C)[C@H](O)CN[C@@]2(CC(=O)NCC2)c3cccc(c3)C(C)(C)C 4.721 4.722 4.649 4.412 4.312 37.405

26115Fc1cc(F)cc(c1)C[C@H](NC(=O)C)[C@H](O)CN[C@]2(CN(O)CCC2)c3cccc(c3)C(C)(C)C 3.398 4.310 3.658 3.674 3.037 38.503

26215Fc1cc(F)cc(c1)C[C@H](NC(=O)C)[C@H](O)CN[C@]2(c3cccc(c3)C(C)(C)C)CN(CCC2)C(=O)OCc4ccccc4 3.066 3.975 3.993 4.178 3.524 44.454

26315Fc1cc(F)cc(c1)C[C@H](NC(=O)C)[C@H](O)CN[C@@]2(CN(C(=O)C)CCC2)c3cccc(c3)C(C)(C)C 2.886 2.585 2.966 3.823 2.615 41.054

26415Fc1cc(F)cc(c1)C[C@H](NC(=O)C)[C@H](O)CN[C@@]2(CN(C(=O)N)CCC2)c3cccc(c3)C(C)(C)C 3.481 3.508 3.797 3.920 3.634 46.150

26515Fc1cc(F)cc(c1)C[C@H](NC(=O)C)[C@H](O)CN[C@@]2(CNC(=O)CC2)c3cccc(c3)C(C)(C)C 4.328 4.204 3.963 3.833 4.160 41.542

26615Fc1cc(F)cc(c1)C[C@H](NC(=O)C)[C@H](O)CNC2(CCC(=O)CC2)c3cccc(c3)C(C)(C)C 3.921 3.434 4.144 4.027 3.520 71.442

26715Fc1cc(F)cc(c1)C[C@H](NC(=O)C)[C@H](O)CN[C@@]2(CC[C@H](O)CC2)c3cccc(c3)C(C)(C)C 2.036 2.755 2.412 3.640 2.124 46.693

26815Fc1cc(F)cc(c1)C[C@H](NC(=O)C)[C@H](O)CN[C@@]2(CC[C@@H](O)CC2)c3cccc(c3)C(C)(C)C 4.620 4.035 4.469 3.640 4.996 51.018

26915Fc1cc(F)cc(c1)C[C@H](NC(=O)C)[C@H](O)CN[C@@]2(CC[C@H](CC2)CO)c3cccc(c3)C(C)(C)C 4.420 4.216 4.949 3.781 4.746 41.552

27015Fc1cc(F)cc(c1)C[C@H](NC(=O)C)[C@H](O)CNC2(CCC(=C)CC2)c3cccc(c3)C(C)(C)C 4.319 4.687 4.534 4.106 4.867 41.981

27115Fc1cc(F)cc(c1)C[C@H](NC(=O)C)[C@H](O)CN[C@@]2(CC[C@@H](C)CC2)c3cccc(c3)C(C)(C)C 4.310 4.500 4.200 3.915 4.709 37.202

27215Fc1cc(F)cc(c1)C[C@H](NC(=O)C)[C@H](O)CN[C@@]2(CC[C@H](CC2)SC)c3cccc(c3)C(C)(C)C 4.620 4.136 4.208 3.980 4.481 42.139

27315Fc1cc(F)cc(c1)C[C@H](NC(=O)C)[C@H](O)CN[C@@]2(CC[C@@H](C(F)(F)F)CC2)c3cccc(c3)C(C)(C)C 4.481 4.188 4.372 3.538 4.904 48.727

27415Fc1cc(F)cc(c1)C[C@H](NC(=O)C)[C@H](O)CN[C@@]2(CC[C@H](CC2)OC)c3cccc(c3)C(C)(C)C 3.854 3.196 4.391 4.151 4.123 39.933

27515Fc1cc(F)cc(c1)C[C@H](NC(=O)C)[C@H](O)CN[C@@]2(CC[C@@H](C#N)CC2)c3cccc(c3)C(C)(C)C 3.420 3.810 3.189 3.761 3.912 45.929

27615Fc1cc(F)cc(c1)C[C@H](NC(=O)C)[C@H](O)CN[C@@]2(CC[C@H](CC2)S(=O)(=O)C)c3cccc(c3)C(C)(C)C 3.678 3.023 3.862 3.482 3.286 40.392

27715Fc1cc(F)cc(c1)C[C@H](NC(=O)C)[C@H](O)CN[C@@]2(CCC(CC2)=NO)c3cccc(c3)C(C)(C)C 5.056 4.482 5.036 4.607 5.398 41.317

27815Fc1cc(F)cc(c1)C[C@H](NC(=O)C)[C@H](O)CN[C@@]2(CC[C@H](CC2)NO)c3cccc(c3)C(C)(C)C 4.721 4.775 3.646 4.216 5.259 38.901

27915Fc1cc(F)cc(c1)C[C@H](NC(=O)C)[C@H](O)CN[C@@]2(CC[C@H](CC2)NOC)c3cccc(c3)C(C)(C)C 4.000 4.431 4.441 4.177 3.735 47.355

28015Fc1cc(F)cc(c1)C[C@H](NC(=O)C)[C@H](O)CN[C@]2(c3cccc(c3)C(C)(C)C)CC[C@H](CC2)NC(=O)OC 3.620 3.594 3.591 3.883 3.394 49.615

28115Fc1cc(F)cc(c1)C[C@H](NC(=O)C)[C@H](O)CN[C@@]2(CC[C@H](CC2)NC=O)c3cccc(c3)C(C)(C)C 3.678 3.580 3.535 3.912 3.210 48.767

28215Fc1cc(F)cc(c1)C[C@H](NC(=O)C)[C@H](O)CN[C@@]2(CC[C@H](CC2)NS(=O)(=O)C)c3cccc(c3)C(C)(C)C 3.398 4.392 3.861 4.402 3.670 66.477

28315Fc1cc(F)cc(c1)C[C@H](NC(=O)C)[C@H](O)CN[C@@]2(CC[C@H](CC2)N(O)C(=O)C)c3cccc(c3)C(C)(C)C 3.620 3.571 3.675 3.238 4.175 85.103

28415Fc1cc(F)cc(c1)C[C@H](NC(=O)C)[C@H](O)CN[C@@]2(CC[C@H](CC2)NC(=O)C)c3cccc(c3)C(C)(C)C 3.456 3.904 3.870 4.106 3.355 76.055

28515Fc1cc(F)cc(c1)C[C@H](NC(=O)C)[C@H](O)CN[C@]2(c3cccc(c3)C(C)(C)C)CC[C@H](CC2)Nc4ccccn4 4.137 4.048 4.330 3.951 4.452 80.425

28615Fc1cc(F)cc(c1)C[C@H](NC(=O)C)[C@H](O)CN[C@]2(c3cccc(c3)C(C)(C)C)CC[C@H](CC2)Nc4sccn4 4.071 4.258 3.303 3.874 4.127 79.019

28715Fc1cc(F)cc(c1)C[C@H](NC(=O)C)[C@H](O)CN[C@]2(c3cccc(c3)C(C)(C)C)CC[C@H](CC2)Nc4cnccc4 3.301 3.038 4.274 3.910 3.266 76.560

28815Fc1cc(F)cc(c1)C[C@H](NC(=O)C)[C@H](O)CN[C@@](C2)(CCc(c23)n[nH]c3)c4cccc(c4)C(C)(C)C 4.921 4.354 4.644 4.716 5.116 73.606

28915Fc1cc(F)cc(c1)C[C@H](NC(=O)C)[C@H](O)CN[C@](C2)(c3cccc(c3)C(C)(C)C)CCc(c24)nc(N)nc4 4.854 3.885 4.097 4.809 5.127 69.392

29015Fc1cc(F)cc(c1)C[C@H](NC(=O)C)[C@H](O)CN[C@](C2)(c3cccc(c3)C(C)(C)C)CCc(c24)nc(C)nc4 4.032 4.686 4.298 5.200 5.065 65.303

29116c1ccccc1C[C@@H]([C@H](O)CNC2CC2)NC(=O)c(c3)cc(c4c35)c(CC)cn4CCS(=O)(=O)N5C 4.699 4.653 4.999 4.470 4.916 82.047

29216C1CCCCC1NC(=O)[C@H](C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(ccc3)N(S(=O)(=O)C)c4ccccc4 4.824 4.561 4.225 3.904 4.273 80.395

10

29316C1CCCCC1NC(=O)[C@H](C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(ccc3)Nc4ccccc4 2.201 2.730 2.831 3.011 2.793 66.770

29416C1CCCCC1NC(=O)[C@H](C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(ccc3)N(C(=O)C)c4ccccc4 2.886 3.211 2.160 3.494 3.240 77.818

29516C1CCCCC1NC(=O)[C@H](C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(ccc3)N(S(=O)(=O)C)C4CCCCC4 3.523 2.792 3.291 3.570 3.479 69.009

29616C1CCCCC1NC(=O)[C@H](C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(ccc3)N(S(=O)(=O)C)Cc4ccccc4 3.745 3.701 3.916 2.921 3.659 77.863

29716C1CCCCC1NC(=O)[C@H](C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(ccc3)NS(=O)(=O)c4ccccc4 2.102 2.417 2.287 2.885 2.583 74.844

29816C1CCCCC1NC(=O)[C@H](C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(ccc3)NS(=O)(=O)Cc4ccccc4 2.260 2.977 2.667 3.079 3.729 78.770

29916C1CCCCC1NC(=O)[C@H](C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(ccc3)OS(=O)(=O)Cc4ccccc4 1.886 2.451 2.726 2.074 1.716 73.518

30016C1CCCCC1NC(=O)[C@H](C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(ccc3)CS(=O)(=O)c4ccccc4 1.357 1.643 2.244 1.730 1.556 69.344

30116C1CCCCC1NC(=O)[C@H](C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(ccc3)S(=O)(=O)Cc4ccccc4 1.301 2.338 1.857 2.599 1.124 79.232

30216C1CCCCC1NC(=O)[C@H](C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(ccc3)S(=O)(=O)N(C)Cc4ccccc4 1.387 3.996 2.048 2.162 1.337 81.052

30316FC(F)(F)c(c1)cccc1CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(ccc3)N(S(=O)(=O)C)c4ccccc4 4.638 4.520 4.728 4.425 4.836 69.981

30416C1CCCCC1NC(=O)[C@H](C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(ccc3)N(S(=O)(=O)C)c4ccccc4OC 3.900 3.517 3.780 3.905 4.801 79.210

30516C1CCCCC1NC(=O)[C@H](C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(ccc3)N(S(=O)(=O)C)c4ccccc4C#N 3.509 2.893 3.564 4.016 4.512 76.316

30616C1CCCCC1NC(=O)[C@H](C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(ccc3)N(S(=O)(=O)C)c4cccc(c4)OC 4.745 5.122 5.176 4.006 4.584 76.728

30716C1CCCCC1NC(=O)[C@H](C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(ccc3)N(S(=O)(=O)C)c4cccc(c4)C#N 5.097 4.943 4.619 4.663 5.393 77.592

30816C1CCCCC1NC(=O)[C@H](C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(ccc3)N(S(=O)(=O)C)c4ccc(cc4)OC 4.959 4.476 4.618 4.688 4.675 73.430

30916C1CCCCC1NC(=O)[C@H](C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(ccc3)N(S(=O)(=O)C)c4ccc(C(F)(F)F)cc4 4.699 4.608 4.436 3.951 4.657 80.166

31016C1CCCCC1NC(=O)[C@H](C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(ccc3)N(S(=O)(=O)C)c4ccc(Cl)cc4 5.000 4.156 5.878 4.685 4.671 77.662

31116C1CCCCC1NC(=O)[C@H](C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(ccc3)N(S(=O)(=O)C)c4ccc(C#N)cc4 3.721 3.839 3.501 3.807 3.982 77.650

31216C1CCCCC1NC(=O)[C@H](C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(ccc3)N(S(=O)(=O)C)c4cc(Cl)cc(Cl)c4 4.959 4.589 4.403 3.915 4.840 78.996

31316FC(F)(F)c(c1)cccc1CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(ccc3)N(S(=O)(=O)C)N(S(O4)(=O)=O)c(c45)cccc5 3.041 3.152 3.208 2.629 2.861 79.451

31416FC(F)(F)c(c1)cccc1CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(ccc3)N(S(=O)(=O)C)c4ccccn4 3.538 3.573 4.399 4.004 3.799 80.001

31516FC(F)(F)c(c1)cccc1CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(ccc3)N(S(=O)(=O)C)c4cccnc4 4.602 4.427 4.579 4.284 4.886 69.181

31616FC(F)(F)c(c1)cccc1CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(ccc3)N(S(=O)(=O)C)c4ccncc4 3.678 4.228 4.719 3.655 4.825 68.228

31716FC(F)(F)c(c1)cccc1CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3c(C)c(ccc3)N(S(=O)(=O)C)c4ccncc4 4.585 4.499 4.313 3.922 4.343 69.500

31816FC(F)(F)c(c1)cccc1CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(c(C)cc3)N(S(=O)(=O)C)c4ccncc4 3.032 3.272 2.910 3.753 2.867 79.453

31916FC(F)(F)c(c1)cccc1CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(ccc3C)N(S(=O)(=O)C)c4ccncc4 2.460 2.708 2.514 3.578 2.711 85.255

32016FC(F)(F)c(c1)cccc1CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3nc(ccc3)N(S(=O)(=O)C)c4ccncc4 2.440 2.806 3.074 2.458 2.859 67.018

32116FC(F)(F)c(c1)cccc1CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(ncc3)N(S(=O)(=O)C)c4ccncc4 4.824 4.516 4.430 4.395 4.731 70.287

32216FC(F)(F)c(c1)cccc1CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(cnc3)N(S(=O)(=O)C)c4ccncc4 4.678 4.046 4.360 3.764 4.894 69.434

32316FC(F)(F)c(c1)cccc1CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(ccn3)N(S(=O)(=O)C)c4ccncc4 2.340 2.450 2.974 2.292 2.853 74.855

32416C1CCCCC1NC(=O)[C@H](C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(cc(c3)NCC)N4C(=O)CCC4 4.886 4.333 4.346 3.731 5.015 71.559

32516C1CCCCC1NC(=O)[C@H](C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(cc(c3)NCC)N(S(=O)(=O)C)c4ccccc4 5.523 5.554 4.726 4.566 5.220 68.715

11

32616FC(F)(F)c(c1)cccc1CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(cc(c3)OCC)N(S(=O)(=O)C)c4ccccc4 5.523 5.336 5.513 4.939 5.419 61.012

32716FC(F)(F)c(c1)cccc1CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(cc(c3)C(C)C)N(S(=O)(=O)C)c4ccccc4 5.301 4.902 5.092 4.539 5.322 51.708

32816FC(F)(F)c(c1)cccc1CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(N(S(=O)(=O)C)c4ccccc4)cc(c3)-c5ccccc5 4.886 4.778 5.262 4.269 4.308 64.923

32916FC(F)(F)c(c1)cccc1CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(cc(c3)N4C(=O)CCC4)N(S(=O)(=O)C)c5ccccc5 5.222 5.807 5.356 5.972 5.102 72.702

33016FC(F)(F)c(c1)cccc1CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(cc(c3)S(=O)(=O)CC)N(S(=O)(=O)C)c4ccccc4 4.854 4.980 4.693 4.372 4.332 70.107

33116CC(C)CCC[C@@H](C)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c2cc(ccc2)N(S(=O)(=O)C)c3ccccc3 4.495 3.993 4.156 3.695 4.314 69.280

33216C1CCCCC1NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(ccc3)N(S(=O)(=O)C)c4ccccc4 3.614 3.772 3.918 3.719 3.481 70.462

33316c1ccccc1C[C@@H]([C@H](O)CNC2CC2)NC(=O)c3cc(ccc3)N(S(=O)(=O)C)c4ccccc4 3.357 3.976 3.732 3.500 3.751 63.938

33417C1CCCN[C@H]1[C@@H](O)[C@H](C[C@@H]2C=C(F)C=C(F)C2)NC(=O)c3cc(C)cc(c3)C(=O)N(CCC)CCC 3.886 3.798 4.148 3.900 4.174 65.574

33517CCCN(CCC)C(=O)c(c1)cc(C)cc1C(=O)N[C@@H](C[C@@H]2C=C(F)C=C(F)C2)[C@H](O)[C@@H]3NCC[C@@H](C3)Cc4ccccc4 4.854 4.893 4.595 4.187 4.345 56.741

33617CCCN(CCC)C(=O)c(c1)cc(C)cc1C(=O)N[C@@H](C[C@@H]2C=C(F)C=C(F)C2)[C@H](O)[C@@H]3NCC[C@@H](C3)OCC 5.155 4.615 4.365 4.148 5.315 69.310

33717CCCN(CCC)C(=O)c(c1)cc(C)cc1C(=O)N[C@@H](C[C@@H]2C=C(F)C=C(F)C2)[C@H](O)[C@@H]3NCCN(C3=O)Cc4ccccc4 5.523 5.630 4.682 4.981 5.162 74.025

33817C1CC[C@H](COC)N1C(=O)c(c2)cc(C)cc2C(=O)N[C@@H](C[C@@H]3C=C(F)C=C(F)C3)[C@H](O)[C@@H]4NCCN(C4=O)Cc5ccccc5 6.000 4.953 5.315 5.787 5.677 68.945

33917C1CC[C@H](COC)N1C(=O)c(c2)cc(OC)cc2C(=O)N[C@@H](C[C@@H]3C=C(F)C=C(F)C3)[C@H](O)[C@@H]4NCCN(C4=O)Cc5ccccc5 5.398 5.429 5.388 5.909 4.989 68.488

34017C1CC[C@H](COC)N1C(=O)c(c2)cncc2C(=O)N[C@@H](C[C@@H]3C=C(F)C=C(F)C3)[C@H](O)[C@@H]4NCCN(C4=O)Cc5ccccc5 5.699 4.548 4.800 4.575 5.386 63.555

34117CCCN(C1)C(=O)C[C@@H]1C(=O)N[C@@H](C[C@@H]2C=C(F)C=C(F)C2)[C@H](O)[C@@H]3NCCN(C3=O)Cc4ccccc4 5.046 4.708 4.740 4.897 5.497 63.015

34217CCCCN(C1)C(=O)C[C@@H]1C(=O)N[C@@H](C[C@@H]2C=C(F)C=C(F)C2)[C@H](O)[C@@H]3NCCN(C3=O)Cc4ccccc4 5.301 4.143 5.107 5.008 5.891 71.797

34317CCCCN(C1)C(=O)[C@H](CC)[C@H]1C(=O)N[C@@H](C[C@@H]2C=C(F)C=C(F)C2)[C@H](O)[C@@H]3NCCN(C3=O)Cc4ccccc4 5.523 4.401 5.240 4.250 4.997 68.261

34417

C1=CC=CC[C@@H]1C[C@@H](C(=O)N(C2)CCCC)[C@H]2C(=O)N[C@@H](C[C@@H]3C=C(F)C=C(F)C3)[C@H](O)[C@@H]4NCCN(C4=O)Cc5ccccc5

4.796 4.488 4.807 4.455 4.860 64.718

34517C1CC1CN(C2)C(=O)C[C@@H]2C(=O)N[C@@H](C[C@@H]3C=C(F)C=C(F)C3)[C@H](O)[C@@H]4NCCN(C4=O)Cc5ccccc5 5.000 4.997 5.117 4.245 4.931 55.498

34617C1=CC=CC[C@@H]1CN(C2)C(=O)C[C@@H]2C(=O)N[C@@H](C[C@@H]3C=C(F)C=C(F)C3)[C@H](O)[C@@H]4NCCN(C4=O)Cc5ccccc5 4.658 4.571 4.361 3.975 4.758 46.806

34717COCCN(C1)C(=O)C[C@@H]1C(=O)N[C@@H](C[C@@H]2C=C(F)C=C(F)C2)[C@H](O)[C@@H]3NCCN(C3=O)Cc4ccccc4 4.886 4.413 4.798 4.020 5.898 54.270

34817CCCN(C1)C(=O)N(CC)[C@H]1C(=O)N[C@@H](C[C@@H]2C=C(F)C=C(F)C2)[C@H](O)[C@@H]3NCCN(C3=O)Cc4ccccc4 5.046 4.195 4.543 4.920 4.956 60.689

34917CCCN(C1)C(=O)N(C(C)C)[C@H]1C(=O)N[C@@H](C[C@@H]2C=C(F)C=C(F)C2)[C@H](O)[C@@H]3NCCN(C3=O)Cc4ccccc4 4.959 5.075 4.084 5.273 5.931 82.016

35017CCCN(C1)C(=O)N(CCC)CC1C(=O)N[C@@H](C[C@@H]2C=C(F)C=C(F)C2)[C@H](O)[C@@H]3NCCN(C3=O)Cc4ccccc4 4.658 4.754 4.382 4.997 4.336 60.638

35117CCCN(CCC)C(=O)c(c1)cc(C)cc1C(=O)N[C@H]([C@H](O)[C@@H]2NCCNC2=O)C[C@@H]3C=C(F)C=C(F)C3 3.578 4.222 4.015 4.363 3.439 65.561

35217CCCN(CCC)C(=O)c(c1)cc(C)cc1C(=O)N[C@H]([C@H](O)[C@@H]2NCCN(C2=O)C)C[C@@H]3C=C(F)C=C(F)C3 3.629 2.946 2.565 4.435 3.734 60.183

35317CCCN(CCC)C(=O)c(c1)cc(C)cc1C(=O)N[C@@H](C[C@@H]2C=C(F)C=C(F)C2)[C@H](O)[C@@H]3NCCN(C3=O)CC 3.757 3.680 4.144 4.549 4.086 67.011

35417CCCN(CCC)C(=O)c(c1)cc(C)cc1C(=O)N[C@@H](C[C@@H]2C=C(F)C=C(F)C2)[C@H](O)[C@@H]3NCCN(C3=O)CCC 4.357 4.590 4.543 4.515 4.869 69.794

35517CCCN(CCC)C(=O)c(c1)cc(C)cc1C(=O)N[C@@H](C[C@@H]2C=C(F)C=C(F)C2)[C@H](O)[C@@H]3NCCN(C3=O)CC(C)C 4.886 4.885 4.867 4.504 4.842 65.724

35617CCCN(CCC)C(=O)c(c1)cc(C)cc1C(=O)N[C@@H](C[C@@H]2C=C(F)C=C(F)C2)[C@H](O)[C@@H]3NCCN(C3=O)CC4CC4 5.000 4.993 4.452 4.533 5.488 70.759

35717CCCN(CCC)C(=O)c(c1)cc(C)cc1C(=O)N[C@@H](C[C@@H]2C=C(F)C=C(F)C2)[C@H](O)[C@@H]3NCCN(C3=O)Cc4c(OC)cccc4 5.301 4.468 5.047 4.706 5.421 51.744

35817CCCN(CCC)C(=O)c(c1)cc(C)cc1C(=O)N[C@@H](C[C@@H]2C=C(F)C 4.699 4.648 3.658 4.702 4.255 42.246

12

=C(F)C2)[C@H](O)[C@@H]3NCCN(C3=O)Cc4c(C#N)cccc4

35917CCCN(CCC)C(=O)c(c1)cc(C)cc1C(=O)N[C@@H](C[C@@H]2C=C(F)C=C(F)C2)[C@H](O)[C@@H]3NCCN(C3=O)Cc4c(Cl)cccc4 4.569 4.806 4.910 4.976 4.494 45.245

36017CCCN(CCC)C(=O)c(c1)cc(C)cc1C(=O)N[C@@H](C[C@@H]2C=C(F)C=C(F)C2)[C@H](O)[C@@H]3NCCN(C3=O)c4ccccc4 3.462 3.322 3.391 4.291 3.785 60.428

36117CCCN(CCC)C(=O)c(c1)cc(C)cc1C(=O)N[C@@H](C[C@@H]2C=C(F)C=C(F)C2)[C@H](O)[C@@H]3NCN(C3=O)Cc4ccccc4 5.301 4.572 5.101 4.779 5.743 59.649

36217C1CC[C@H](COC)N1C(=O)c(c2)cc(C)cc2C(=O)N[C@@H](C[C@@H]3C=C(F)C=C(F)C3)[C@H](O)[C@@H]4NCN(C4=O)Cc5ccccc5 5.699 5.765 5.132 5.586 6.712 64.053

36317CCCN(C1)C(=O)C[C@@H]1C(=O)N[C@@H](C[C@@H]2C=C(F)C=C(F)C2)[C@H](O)[C@@H]3NCN(C3=O)Cc4ccccc4 3.043 2.877 3.010 3.256 2.852 66.154

36417CCCCN(C1)C(=O)C[C@@H]1C(=O)N[C@@H](C[C@@H]2C=C(F)C=C(F)C2)[C@H](O)[C@@H]3NCN(C3=O)Cc4ccccc4 3.854 3.521 3.638 3.368 3.322 65.615

36517CCCCN(C1)C(=O)[C@H](CC)[C@H]1C(=O)N[C@@H](C[C@@H]2C=C(F)C=C(F)C2)[C@H](O)[C@@H]3NCN(C3=O)Cc4ccccc4 4.056 4.013 4.752 3.575 4.222 62.962

36618Fc1ccc(cc1)[C@@H](C)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)NC(=O)[C@](O)(Cc3ccccc3)CCC(=O)N[C@@H](C(C)C)C(=O)NCc4ccccc4 2.229 2.722 3.090 3.169 2.677 66.167

36718c1ccccc1[C@@H](C)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)NC(=O)[C@](O)(CCc3ccccc3)CCC(=O)N[C@@H](C(C)C)C(=O)NCc4ccccc4 2.252 2.466 2.992 3.830 2.690 57.166

36818

Fc1ccc(cc1)[C@@H](C)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)NC(=O)[C@](O)(Cc3ccccc3)CCC(=O)N[C@@H](C(C)C)C(=O)Nc4ccc(cc4)C(=O)OC

2.398 2.798 2.435 2.456 2.151 41.580

36919Fc1cc(F)cc(c1)C[C@H](NC(=O)C)[C@H](O)CN[C@H]2C[C@H](CCC2)c3cccc(c3)C(C)(C)C 4.328 4.158 4.057 4.886 4.256 58.006

37019Fc1cc(F)cc(c1)C[C@H](NC(=O)C)[C@H](O)CN[C@H]2C[C@H](COC2)c3cccc(c3)C(C)(C)C 4.215 3.213 3.433 3.881 5.216 58.866

37119Fc1cc(F)cc(c1)C[C@H](NC(=O)C)[C@H](O)CN[C@H]2C[C@H](CCC2)c3ncnc(c3)C(C)(C)C 2.620 2.644 2.485 2.909 2.338 70.279

37219Fc1cc(F)cc(c1)C[C@H](NC(=O)C)[C@H](O)CN[C@H]2C[C@H](CCC2)c3cccc(c3)-n4nccc4 4.229 3.761 4.408 4.586 4.033 67.745

37319Fc1cc(F)cc(c1)C[C@H](NC(=O)C)[C@H](O)CN[C@H]2C[C@H](CCC2)c3cccc(c3)[C@@H]4COCC4 4.056 3.583 3.472 3.844 4.138 63.195

37419Fc1cc(F)cc(c1)C[C@H](NC(=O)C)[C@H](O)CN[C@H]2C[C@H](COC2)c3cccc(c3)-n4nccc4 3.959 3.800 3.400 3.731 4.066 59.628

37519Fc1cc(F)cc(c1)C[C@H](NC(=O)C)[C@H](O)CN[C@H]2C[C@H](COC2)c3cccc(c3)[C@H]4COCC4 3.538 3.955 2.892 2.870 4.087 61.059

37619 Fc1cc(F)cc(c1)C[C@H](NC(=O)C)[C@H](O)CNCc2cccc(c2)C(C)(C)C 2.886 2.950 2.970 2.373 2.271 59.369

37719Fc1cc(F)cc(c1)C[C@H](NC(=O)C)[C@H](O)CNC(C)(C)c2cccc(c2)C(C)(C)C 3.699 2.929 2.731 2.952 3.311 47.216

37819Fc1cc(F)cc(c1)C[C@H](NC(=O)C)[C@H](O)CNC2(CC2)c3cccc(c3)C(C)(C)C 3.854 3.792 3.173 3.713 3.963 55.600

37919Fc1cc(F)cc(c1)C[C@H](NC(=O)C)[C@H](O)CNC2(CC2)c3cnn(c3)CC(C)(C)C 3.456 2.980 2.856 3.183 3.811 64.542

38019Fc1cc(F)cc(c1)C[C@H](NC(=O)C)[C@H](O)CNC2(CC2)c3cccc(c3)-n4cccn4 3.009 2.954 2.787 2.973 2.795 67.485

38119Fc1cc(F)cc(c1)C[C@H](NC(=O)C)[C@H](O)CNC2(CC2)c3cccc(c3)[C@H]4CCOC4 3.119 1.719 2.666 3.718 2.666 66.275

38219Fc1cc(F)cc(c1)C[C@H](NC(=O)C)[C@H](O)CNC2(CC2)c3cccc(c3)C(=C)C(F)(F)F 2.886 2.829 3.000 3.062 3.156 66.367

38319Fc1cc(F)cc(c1)C[C@H](NC(=O)C)[C@H](O)CNC2(CC2)c3cccc(c3)C(CF)(C)C 3.538 2.754 3.307 3.648 3.223 62.356

38419Fc1cc(F)cc(c1)C[C@H](NC(=O)C)[C@H](O)CNC2(CC2)c3cccc(c3)C(C(F)F)(C)C 3.638 2.712 3.473 3.581 3.327 63.550

38519Fc1cc(F)cc(c1)C[C@H](NC(=O)C)[C@H](O)CNC2(CC2)c3cccc(c3)C(CF)(CF)C 3.409 3.181 3.789 3.564 3.468 65.377

38619Fc1cc(F)cc(c1)C[C@H](NC(=O)C)[C@H](O)CNC2(CCC2)c3cccc(c3)C(C)(C)C 3.215 2.738 2.801 3.772 3.488 70.034

38719Fc1cc(F)cc(c1)C[C@H](NC(=O)C)[C@H](O)CN[C@]2([C@@H](C2)C)c3cccc(c3)C(C(F)F)(C)C 2.770 3.286 2.824 2.893 3.075 74.665

38820c1ccccc1-c2n(CC(=O)N/C(N)=N/[H])c(cc2)-c3ccc(cc3)NC(=O)c4cc(Br)ccc4 3.222 3.708 3.743 3.045 4.172 51.359

38920 c1ccoc1C(=O)Nc2cccc(c2)[C@@]3(C(=O)N(C)C(=N3)N)C4CCCCC4 4.000 3.295 4.814 3.059 3.962 64.65739020 Cc1ccoc1C(=O)Nc2cccc(c2)[C@@]3(C(=O)N(C)C(=N3)N)C4CCCCC4 4.398 4.066 4.018 4.080 3.991 71.21039120 c1ccn(C)c1C(=O)Nc2cccc(c2)[C@@]3(C(=O)N(C)C(=N3)N)C4CCCCC4 3.066 2.952 3.760 2.737 2.774 53.93239220 CCCC(=O)Nc1cccc(c1)[C@@]2(C(=O)N(C)C(=N2)N)C3CCCCC3 2.545 2.521 2.805 2.676 2.576 56.09539320 COCC(=O)Nc1cccc(c1)[C@@]2(C(=O)N(C)C(=N2)N)C3CCCCC3 3.678 3.125 3.282 3.582 3.898 55.700

13

39420 COCCC(=O)Nc1cccc(c1)[C@@]2(C(=O)N(C)C(=N2)N)C3CCCCC3 2.105 2.854 2.939 2.727 1.820 54.137

39520COc(c1)cccc1C(=O)Nc2cccc(c2)[C@@]3(C(=O)N(C)C(=N3)N)C4CCCCC4 2.866 2.830 2.995 3.195 2.407 76.921

39620O1COc(c12)cc(cc2)C(=O)Nc3cccc(c3)[C@@]4(C(=O)N(C)C(=N4)N)C5CCCCC5 3.420 3.473 2.948 3.494 3.150 72.359

39720 c1ccccc1[C@]2(C3CCCCC3)C(=O)N(C(=N2)N)CCCCCC 2.857 2.409 2.863 2.466 2.966 51.18839820 c1ccccc1[C@]2(C3CCCCC3)C(=O)N(C(=N2)N)CCCCCC(=O)O 3.022 2.677 2.935 2.467 3.182 52.756

39920c1ccccc1[C@]2(C3CCCCC3)C(=O)N(C(=N2)N)C[C@H]4CC[C@H](CC4)C(=O)O 3.409 3.061 3.397 2.679 3.309 57.706

40020 c1ccccc1[C@]2(C3CCCCC3)C(=O)N(C(=N2)N)Cc4ccccc4 2.907 2.439 2.928 2.919 3.243 61.49840120 c1ccccc1[C@]2(C3CCCCC3)C(=O)N(C(=N2)N)Cc4cc(F)cc(F)c4 2.967 2.341 2.988 3.022 3.255 60.24140220 c1ccccc1[C@]2(C3CCCCC3)C(=O)N(C(=N2)N)C[C@@H]4CCCO4 2.983 2.858 2.966 2.517 3.182 61.917

40321c12cccc(c1)C[C@@](C)(N)C(=O)OCc3cc(cc(c3)N(C)S(=O)(=O)C)C(=O)N[C@H](CC2)c4ccccc4 5.699 5.207 5.194 5.549 5.369 60.696

40421c1cc(F)ccc1[C@@H](C)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)-c(nn3)oc3[C@](C)(N)Cc4ccccc4

5.046 4.492 5.507 4.173 4.729 58.444

40521c1cc(F)ccc1[C@@H](C)N[C@H](C(F)(F)F)c2cc(cc(c2)N(C)S(=O)(=O)C)-c(nn3)oc3[C@](C)(N)Cc4ccc(F)cc4 1.824 2.353 1.343 2.479 1.438 60.179

40621c12cccc(c1)C[C@@](C)(N)C(=O)OCc3cc(cc(c3)N(C)S(=O)(=O)C)[C@@H](C(F)(F)F)N[C@H](CC2)c4ccccc4 2.432 2.832 2.489 2.349 2.798 69.236

40721c12cccc(c1)C[C@@](C)(N)C(=O)OCc3cc(NCCCC2)nc(c3)N(C)S(=O)(=O)C 3.398 2.395 3.274 3.082 3.322 73.380

40821c12cccc(c1)C[C@@](C)(N)C(=O)OCc3cc(nc(c3)N(C)S(=O)(=O)C)N(CCCC2)Cc4ccccc4 1.886 3.847 2.016 2.192 1.644 65.309

40921c12cccc(c1)C[C@@](C)(N)C(=O)OCc3cc(N(C(C)C)CCCC2)nc(c3)N(C)S(=O)(=O)C 1.658 2.584 2.735 2.140 1.855 72.792

41021c12cccc(c1)C[C@@](C)(N)C(=O)OCc3cc(N(CCCC2)CC4CC4)nc(c3)N(C)S(=O)(=O)C 2.222 2.951 2.745 2.898 3.193 69.156

41121c12cccc(c1)C[C@@](C)(N)C(=O)OCc3cc(CC[C@@H](C)CC2)cc(c3)N(C)S(=O)(=O)C 2.770 3.568 2.721 2.802 2.563 72.262

41221c12cccc(c1)C[C@@](C)(N)C(=O)OCc3cc(CC[C@@H](C)CC2)nc(c3)N(C)S(=O)(=O)C 2.745 2.513 2.640 2.607 2.696 70.611

41321c12cccc(c1)C[C@@](C)(N)C(=O)OCc3cc(nc(c3)N(C)S(=O)(=O)C)CC[C@@H](CC2)c4ccccc4 2.155 2.442 2.119 3.034 2.305 72.381

41421c12cccc(c1)C[C@@](C)(N)C(=O)OCc3cc(CCCCC2)nc(c3)N(C)S(=O)(=O)C 1.824 2.497 2.016 2.581 2.049 64.269

41522C1CCC(=O)N1c2cc(OCC)cc(c2)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc4cccc(c4)C(F)(F)F 3.420 3.973 4.244 4.081 4.398 68.839

41622O=C1CCC(C)=C1c2cc(OCC)cc(c2)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc4cccc(c4)C(F)(F)F 3.602 4.388 4.246 3.397 3.522 70.738

41722

c1cccc(C(=O)C)c1-c2cc(OCC)cc(c2)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc4cccc(c4)C(F)(F)F

3.553 3.178 3.681 3.431 3.785 72.440

41822

c1cccc(C#N)c1-c2cc(OCC)cc(c2)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc4cccc(c4)C(F)(F)F

3.796 3.201 3.378 3.539 3.582 76.122

41922C1CCN(S1(=O)=O)c2cc(OCC)cc(c2)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc4cccc(c4)C(F)(F)F 4.301 4.256 4.156 4.435 4.834 70.519

42022C1CCCN(S1(=O)=O)c2cc(OCC)cc(c2)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc4cccc(c4)C(F)(F)F 5.222 4.703 4.973 4.392 5.322 71.775

42122C1CCCN(S1(=O)=O)c2cc(CCC)cc(c2)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc4cccc(c4)C(F)(F)F 5.301 4.814 4.215 4.282 6.307 72.945

42222C1CCCN(S1(=O)=O)c2cc(NC(C)C)cc(c2)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc4cccc(c4)C(F)(F)F 4.959 4.278 5.395 4.455 4.598 70.571

42322C1CCCN(S1(=O)=O)c2cc(OCC)cc(c2)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc4cccc(c4)OC(F)(F)F 5.301 5.068 5.279 4.727 5.267 70.681

42422C1CCCN(S1(=O)=O)c2cc(NCC)cc(c2)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc4cccc(c4)OC(F)(F)F 5.301 4.420 5.446 4.800 5.016 70.593

42522C1CCCN(S1(=O)=O)c2cc(NCC)cc(c2)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc4ccccc4 3.921 3.424 4.520 4.467 3.700 75.086

42622C1CCCN(S1(=O)=O)c2cc(NCC)cc(c2)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN[C@@H]4CCc(c45)cccc5 4.469 5.096 4.715 4.777 4.122 73.476

42722C1CCCN(S1(=O)=O)c2cc(NCC)cc(c2)C(=O)N[C@@H](Cc3ccccc3)[C@ 4.745 4.248 3.656 5.068 4.666 69.036

14

H](O)CN[C@@H]4CCc(c45)ccc(c5)OC

42822C1CCCN(S1(=O)=O)c2cc(NCC)cc(c2)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc4cccc(c4)OC 5.097 4.954 4.698 4.602 4.935 68.501

42922C1CCCN(S1(=O)=O)c2cc(NCC)cc(c2)C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc4cccc(c4)OC 5.301 4.542 4.681 5.002 5.128 69.909

43022C1CCCN(S1(=O)=O)c2cc(NCC)cc(c2)C(=O)N[C@@H](Cc3ccco3)[C@H](O)CNCc4cccc(c4)OC 4.398 3.679 3.697 4.299 4.754 71.132

43122C1CCCN(S1(=O)=O)c2cc(NCC)cc(c2)C(=O)N[C@@H](Cn3nccc3)[C@H](O)CNCc4cccc(c4)OC 2.570 3.342 3.484 2.653 2.737 81.816

43222C1CCCN(S1(=O)=O)c2cc(NCC)cc(c2)C(=O)N[C@@H](CC(C)C)[C@H](O)CNCc3cccc(c3)OC 2.240 2.719 2.902 3.943 2.596 70.562

43322C1CCCN(S1(=O)=O)c2cc(NCC)cc(c2F)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc4cccc(c4)OC 5.398 4.484 4.910 4.693 5.608 78.502

43422C1CCCN(S1(=O)=O)c2cc(NCC)cc(c2F)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc4cnn(c4)CC 5.222 5.143 4.333 4.552 5.471 84.273

43523c1ccccc1CO[C@@H](CN2)C[C@@H]2[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)[C@@H]4CC(=O)N(C4)CC 2.155 2.507 2.785 2.703 2.444 72.227

43623c1ccccc1CO[C@@H](CN2)C[C@@H]2[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)[C@@H]4CC(=O)N(C4)CCC 3.046 3.131 2.272 3.719 3.447 71.737

43723c1ccccc1CO[C@@H](CN2)C[C@@H]2[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)[C@@H]4CC(=O)N(C4)C(C)C 2.523 2.660 3.354 2.752 2.464 69.079

43823c1ccccc1CO[C@@H](CN2)C[C@@H]2[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)[C@@H]4CC(=O)N(C4)CCCC 3.432 3.873 4.648 3.831 3.607 74.167

43923c1ccccc1CO[C@@H](CN2)C[C@@H]2[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)[C@@H]4CC(=O)N(C4)CCCCC 4.347 4.494 4.968 3.847 4.447 72.615

44023c1ccccc1CO[C@@H](CN2)C[C@@H]2[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)[C@@H]4CC(=O)N(C4)CCCCCC 4.000 3.627 3.893 3.843 4.456 76.042

44123c1ccccc1CO[C@@H](CN2)C[C@@H]2[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)[C@@H]4CC(=O)N(C4)CCCCCCC 4.149 4.533 3.955 3.861 4.414 73.249

44223c1ccccc1CO[C@@H](CN2)C[C@@H]2[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)[C@@H]4CC(=O)N(C4)CC5CC5 3.810 2.847 3.066 4.068 4.485 74.269

44323c1ccccc1CO[C@@H](CN2)C[C@@H]2[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)[C@@H]4CC(=O)N(C4)CCCOCC 2.699 2.716 3.502 3.742 2.495 79.169

44423c1ccccc1CO[C@@H](CN2)C[C@@H]2[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)[C@@H]4CC(=O)N(C4)CCCOC 2.530 2.827 3.475 2.701 2.741 75.973

44523c1ccccc1CO[C@@H](CN2)C[C@@H]2[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)[C@@H]4CC(=O)N(C4)CCOCC 3.569 4.201 3.858 3.843 3.205 72.761

44623c1ccccc1CO[C@@H](CN2)C[C@@H]2[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)[C@@H]4CC(=O)N(C4)CCOCCC 3.071 3.127 3.474 3.854 3.290 75.344

44723c1ccccc1CO[C@@H](CN2)C[C@@H]2[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)[C@@H]4CC(=O)N(C4)Cc5ccccc5 3.538 3.097 3.035 3.681 3.439 75.484

44823c1ccccc1CO[C@@H](CN2)C[C@@H]2[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)[C@@H]4CC(=O)N(C4)Cc5ccc(F)cc5 2.553 2.973 3.094 3.737 2.504 73.002

44923c1ccccc1CO[C@@H](CN2)C[C@@H]2[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)[C@@H]4CC(=O)N(C4)Cc5ccc(Cl)cc5 1.726 1.975 1.208 1.726 1.496 70.173

45023c1ccccc1CO[C@@H](CN2)C[C@@H]2[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)[C@@H]4CC(=O)N(C4)Cc5ccc(C(F)(F)F)cc5 1.337 1.804 1.363 1.729 1.519 65.821

45123c1ccccc1CO[C@@H](CN2)C[C@@H]2[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)[C@@H]4CC(=O)N(C4)Cc5cc(F)ccc5 3.471 2.714 3.114 3.728 4.504 73.213

45223c1ccccc1CO[C@@H](CN2)C[C@@H]2[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)[C@@H]4CC(=O)N(C4)Cc5cc(C)ccc5 3.456 3.483 2.791 3.725 4.440 60.476

45323c1ccccc1CO[C@@H](CN2)C[C@@H]2[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)[C@@H]4CC(=O)N(C4)Cc5ccccc5F 3.438 3.197 3.187 3.869 3.490 72.373

45423c1ccccc1CO[C@@H](CN2)C[C@@H]2[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)[C@@H]4CC(=O)N(C4)Cc5ccccn5 3.506 3.430 3.793 3.641 4.493 60.714

45523c1ccccc1CO[C@@H](CN2)C[C@@H]2[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)[C@@H]4CC(=O)N(C4)Cc5cnccc5 3.660 2.893 2.964 3.794 3.435 68.409

45623c1ccccc1CO[C@@H](CN2)C[C@@H]2[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)[C@@H]4CC(=O)N(C4)Cc5ccco5 3.648 3.782 3.533 3.758 3.495 56.323

45723c1ccccc1CO[C@@H](CN2)C[C@@H]2[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)[C@@H]4CC(=O)N(C4)Cc5cccs5 3.519 3.185 3.124 3.887 3.422 63.235

45823c1ccccc1CO[C@@H](CN2)C[C@@H]2[C@@H](O)[C@@H](NC(=O)[C@@H]3[C@@H](C(=O)NC3)CCC)Cc4cc(F)cc(F)c4 2.921 3.258 3.007 3.695 2.495 61.629

45923c1ccccc1CO[C@@H](CN2)C[C@@H]2[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)[C@@H]4[C@H](CCC)C(=O)N(C4)CCCC 3.848 4.558 3.408 4.122 4.394 67.001

46023c1ccccc1CO[C@@H](CN2)C[C@@H]2[C@@H](O)[C@H](Cc3cc(F)cc( 3.959 4.044 3.649 4.137 3.638 69.121

15

F)c3)NC(=O)[C@@H]4[C@H](CCCC)C(=O)N(C4)CCCC

46123c1ccccc1CO[C@@H](CN2)C[C@@H]2[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)[C@H]4[C@H](CC(C)C)C(=O)N(C4)CCCC 4.244 4.347 4.137 4.112 4.477 64.653

46223c1ccccc1CO[C@@H](CN2)C[C@@H]2[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)[C@H]4[C@@H](C(=O)N(C4)CCCC)Cc5ccccc5 4.108 4.325 4.436 4.420 4.493 63.814

46323c1ccccc1CO[C@@H](CN2)C[C@@H]2[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)[C@@H]4[C@H](C5CC5)C(=O)N(C4)CCCCC 3.244 4.261 3.589 4.063 3.407 61.269

46423c1ccccc1CO[C@@H](CN2)C[C@@H]2[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)[C@@H]4[C@H](C5CCCC5)C(=O)N(C4)CCCCC 3.530 3.949 3.207 3.957 3.428 64.124

46523c1ccccc1CO[C@@H](CN2)C[C@@H]2[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)[C@H]4[C@H](CC(C)C)C(=O)N(C4)CCCCC 3.438 3.633 3.876 4.117 4.440 57.413

46623c1ccccc1CO[C@@H](CN2)C[C@@H]2[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)[C@H]4[C@@H](C(=O)N(C4)CCCCC)Cc5ccccc5 3.533 3.865 4.041 4.419 3.417 60.920

46724Fc1cc(F)cc(c1)C[C@H]([C@H](O)[C@@H]2NCC2)NC(=O)c3cc(cc(c3)C)C(=O)N(CCC)CCC 3.114 3.288 2.858 3.448 3.250 51.197

46824Fc1cc(F)cc(c1)C[C@H]([C@H](O)[C@H]2CCCN2)NC(=O)c3cc(cc(c3)C)C(=O)N(CCC)CCC 4.187 3.522 3.907 4.174 4.292 57.616

46924Fc1cc(F)cc(c1)C[C@H]([C@H](O)[C@H]2C[C@@H](O)CN2)NC(=O)c3cc(cc(c3)C)C(=O)N(CCC)CCC 4.051 3.943 3.949 3.989 3.897 63.964

47024Fc1cc(F)cc(c1)C[C@H]([C@H](O)[C@H]2C[C@H](CN2)OC)NC(=O)c3cc(cc(c3)C)C(=O)N(CCC)CCC 3.728 4.732 3.925 4.358 3.467 68.891

47124CCCN(CCC)C(=O)c(cc(c1)C)cc1C(=O)N[C@H](Cc(c2)cc(F)cc2F)[C@H](O)[C@H]3C[C@H](CN3)OCc4ccccc4 5.301 5.158 4.585 4.883 5.212 61.236

47224CCCN(CCC)C(=O)c(cc(c1)C)cc1C(=O)N[C@H](Cc(c2)cc(F)cc2F)[C@H](O)[C@H]3C[C@H](CN3)Oc4ccccc4 5.523 4.373 4.685 5.276 5.320 65.112

47324Fc1cc(F)cc(c1)C[C@H]([C@H](O)[C@@H]2NCCCC2)NC(=O)c3cc(cc(c3)C)C(=O)N(CCC)CCC 3.886 4.328 3.838 4.324 3.434 63.162

47424CCC[C@H](C1)CCN[C@H]1[C@@H](O)[C@@H](Cc(c2)cc(F)cc2F)NC(=O)c3cc(cc(c3)C)C(=O)N(CCC)CCC 4.155 3.680 3.270 4.474 4.053 65.179

47524CCCN(CCC)C(=O)c(cc(c1)C)cc1C(=O)N[C@H](Cc(c2)cc(F)cc2F)[C@H](O)[C@@H]3NCC[C@@H](C3)Cc4ccccc4 4.854 4.480 4.753 4.576 4.707 56.316

47624CCCN(CCC)C(=O)c(cc(c1)C)cc1C(=O)N[C@H](Cc(c2)cc(F)cc2F)[C@H](O)[C@@H]3NCC[C@@H](C3)Cc4c(OC)cccc4 2.870 3.091 2.968 3.582 3.869 61.635

47724CCCN(CCC)C(=O)c(cc(c1)C)cc1C(=O)N[C@H](Cc(c2)cc(F)cc2F)[C@H](O)[C@@H]3NCC[C@@H](C3)Cc4cc(OC)ccc4 3.481 4.617 3.743 4.560 3.210 61.866

47824CCCN(CCC)C(=O)c(cc(c1)C)cc1C(=O)N[C@H](Cc(c2)cc(F)cc2F)[C@H](O)[C@@H]3NCC[C@@H](C3)Cc4ccc(cc4)OC 3.357 3.397 3.669 4.680 3.302 50.306

47924CCCN(CCC)C(=O)c(cc(c1)C)cc1C(=O)N[C@H](Cc(c2)cc(F)cc2F)[C@H](O)[C@@H]3NCC[C@@H](C3)CCc4ccccc4 3.719 3.889 4.053 4.478 4.731 50.410

48024CCCN(CCC)C(=O)c(cc(c1)C)cc1C(=O)N[C@H](Cc(c2)cc(F)cc2F)[C@H](O)[C@@H]3NCC[C@@H](C3)C4CCCCC4 3.215 3.632 3.627 3.665 3.162 62.021

48124CCCN(CCC)C(=O)c(cc(c1)C)cc1C(=O)N[C@H](Cc(c2)cc(F)cc2F)[C@H](O)[C@@H]3NCC[C@@H](C3)CC4CCCCC4 3.201 3.623 4.071 3.775 3.426 68.704

48224O=C(C)O[C@H](C1)CCN[C@H]1[C@@H](O)[C@@H](Cc(c2)cc(F)cc2F)NC(=O)c3cc(cc(c3)C)C(=O)N(CCC)CCC 2.699 3.267 2.590 3.690 2.457 63.236

48324CCO[C@H](C1)CCN[C@H]1[C@@H](O)[C@@H](Cc(c2)cc(F)cc2F)NC(=O)c3cc(cc(c3)C)C(=O)N(CCC)CCC 5.097 5.084 5.225 4.605 4.817 61.737

48424CCCN(CCC)C(=O)c(cc(c1)C)cc1C(=O)N[C@H](Cc(c2)cc(F)cc2F)[C@H](O)[C@@H]3NCC[C@@H](C3)OCCCC 5.155 4.353 4.291 4.570 5.418 61.297

48524CC(C)O[C@H](C1)CCN[C@H]1[C@@H](O)[C@@H](Cc(c2)cc(F)cc2F)NC(=O)c3cc(cc(c3)C)C(=O)N(CCC)CCC 3.921 3.860 4.712 4.551 3.825 59.839

48624CCCN(CCC)C(=O)c(cc(c1)C)cc1C(=O)N[C@H](Cc(c2)cc(F)cc2F)[C@H](O)[C@@H]3NCC[C@@H](C3)OCC4CC4 5.222 4.418 4.878 4.480 5.700 66.449

48724CCCN(CCC)C(=O)c(cc(c1)C)cc1C(=O)N[C@H](Cc(c2)cc(F)cc2F)[C@H](O)[C@@H]3NCC[C@@H](C3)OCCOC 5.398 4.904 5.512 4.556 5.014 59.382

48824CCCN(CCC)C(=O)c(cc(c1)C)cc1C(=O)N[C@H](Cc(c2)cc(F)cc2F)[C@H](O)[C@@H]3NCC[C@@H](C3)OCCN(C)C 4.585 4.659 4.358 4.607 4.871 61.651

48924CCCN(CCC)C(=O)c(cc(c1)C)cc1C(=O)N[C@H](Cc(c2)cc(F)cc2F)[C@H](O)[C@@H]3NCC[C@@H](C3)OCC4CCCCC4 4.921 4.537 4.350 4.575 4.977 60.673

49025c1c(F)cc(F)cc1C[C@@H](CO)NC(=O)c2cc(N(C)S(=O)(=O)C)nc(c2)NC[C@H]3[C@H](C3)C 4.131 3.929 3.373 4.322 4.750 64.954

49125c1c(F)cc(F)cc1C[C@@H]([C@@H](O)CCCC)NC(=O)c2cc(N(C)S(=O)(=O)C)nc(c2)NC[C@H]3[C@H](C3)C 4.886 4.776 5.077 4.867 5.048 58.203

49225c1c(F)cc(F)cc1C[C@@H]([C@@H](N)CCCC)NC(=O)c2cc(N(C)S(=O)(=O)C)nc(c2)NC[C@H]3[C@H](C3)C 5.046 4.814 4.726 4.788 5.676 72.576

49325c1ccccc1C[C@@H](CN)NC(=O)c2cc(N(C)S(=O)(=O)C)nc(c2)NC[C@H] 4.469 3.746 4.463 4.038 5.442 54.743

16

3[C@H](C3)C

49425c1ccccc1C[C@@H]([C@@H](N)CCCC)NC(=O)c2cc(N(C)S(=O)(=O)C)nc(c2)NC[C@H]3[C@H](C3)C 4.699 4.372 4.226 4.570 4.092 65.636

49525c1ccccc1C[C@@H]([C@@H](N)CCC(F)(F)F)NC(=O)c2cc(N(C)S(=O)(=O)C)nc(c2)NC[C@H]3[C@H](C3)C 5.699 5.693 5.750 4.380 4.926 41.019

49625c1sccc1C[C@@H]([C@@H](N)CCCC)NC(=O)c2cc(N(C)S(=O)(=O)C)nc(c2)NC[C@H]3[C@H](C3)C 4.959 4.704 4.167 4.224 4.231 58.454

49725c1sccc1C[C@@H]([C@H](C)N)NC(=O)c2cc(N(C)S(=O)(=O)C)nc(c2)NC[C@H]3[C@H](C3)C 4.495 4.756 4.242 3.972 5.457 63.652

49825c1ccccc1C[C@@H]([C@@H](N)CCCC)NC(=O)c2cc(N(C)S(=O)(=O)C)nc(c2)N(C)C[C@H]3[C@H](C3)C 4.509 5.222 4.667 4.437 3.964 63.569

49925c1ccccc1C[C@@H]([C@@H](N)CCCC)NC(=O)c2cc(N(S(=O)(=O)C)CCC)nc(c2)N(C)C[C@H]3[C@H](C3)C 4.409 4.689 4.375 4.476 3.954 63.365

50025c1ccccc1C[C@@H]([C@H](C)N)NC(=O)c2cc(N(S(=O)(=O)C)CCC)nc(c2)N(C)C[C@H]3[C@H](C3)C 4.174 4.627 4.459 4.207 4.081 64.265

50125c1ccccc1C[C@@H]([C@@H](N)COC)NC(=O)c2cc(N(C)S(=O)(=O)C)nc(c2)N(C)C[C@H]3[C@H](C3)C 4.921 4.143 4.327 4.193 5.043 67.375

50225c1ccccc1C[C@@H]([C@@H](N)COC)NC(=O)c2cc(N(C)S(=O)(=O)C(C)C)nc(c2)N(C)C[C@H]3[C@H](C3)C 4.620 3.997 4.288 4.224 3.934 62.418

50325c1ccccc1C[C@@H]([C@@H](N)COCC)NC(=O)c2cc(N(C)S(=O)(=O)C(C)C)nc(c2)N(C)C[C@H]3[C@H](C3)C 4.620 4.543 4.165 4.213 4.186 63.699

50425c1ccccc1C[C@@H]([C@@H](N)COC)NC(=O)c2cc(N(C)S(=O)(=O)C(C)C)nc(c2)N(C[C@H]3[C@H](C3)C)CCCOC 5.222 4.850 5.285 4.525 5.045 64.528

50526 c1ccccc1-c2ccc(-c3ccccc3)n2Cc4cccc(n4)N 2.284 2.244 1.755 2.286 3.272 63.84450626 c1cc(OC)ccc1-c2ccc(-c3c(Cl)cccc3)n2Cc4cccc(n4)N 2.611 2.879 2.105 2.825 2.204 63.06850726 CCCOc(cc1)ccc1-c2ccc(-c3c(Cl)cccc3)n2Cc4cccc(n4)N 2.939 3.650 2.894 2.875 2.518 64.27950826 CCCCOc(cc1)ccc1-c2ccc(-c3c(Cl)cccc3)n2Cc4cccc(n4)N 2.783 2.794 2.499 2.891 2.278 61.98450926 CCCCCOc(cc1)ccc1-c2ccc(-c3c(Cl)cccc3)n2Cc4cccc(n4)N 3.260 2.761 3.158 2.900 3.727 65.59651026 N#CCCCOc(cc1)ccc1-c2ccc(-c3c(Cl)cccc3)n2Cc4cccc(n4)N 3.377 3.350 3.497 2.915 3.532 68.83451126 CCNC(=O)c(cc1)ccc1-c2ccc(-c3ccccc3)n2Cc4cccc(n4)N 2.648 3.006 2.304 2.561 1.690 65.83151226 CCCNC(=O)c(cc1)ccc1-c2ccc(-c3ccccc3)n2Cc4cccc(n4)N 2.523 2.667 2.672 2.622 3.479 65.56351326 CCCCNC(=O)c(cc1)ccc1-c2ccc(-c3ccccc3)n2Cc4cccc(n4)N 2.523 2.905 2.742 2.653 3.686 67.99351426 C=CCNC(=O)c(cc1)ccc1-c2ccc(-c3ccccc3)n2Cc4cccc(n4)N 3.229 2.967 2.816 2.494 2.524 66.72051526 CC(C)NC(=O)c(cc1)ccc1-c2ccc(-c3ccccc3)n2Cc4cccc(n4)N 2.750 2.728 2.738 3.055 3.417 66.76951626 C1CC1NC(=O)c(cc2)ccc2-c3ccc(-c4ccccc4)n3Cc5cccc(n5)N 2.921 3.073 3.033 3.121 2.841 67.62451726 C1CCC1NC(=O)c(cc2)ccc2-c3ccc(-c4ccccc4)n3Cc5cccc(n5)N 2.469 2.841 3.110 3.342 1.708 69.84651826 c1ccccc1Oc(cc2)ccc2-c3ccc(-c4c(Cl)cccc4)n3Cc5cccc(n5)N 3.071 3.303 2.784 3.124 4.086 69.40851926 c1cnccc1Oc(cc2)ccc2-c3ccc(-c4c(Cl)cccc4)n3Cc5cccc(n5)N 3.229 2.825 2.616 3.066 3.575 67.84952026 c1ncccc1Oc(cc2)ccc2-c3ccc(-c4c(Cl)cccc4)n3Cc5cccc(n5)N 3.387 2.362 3.193 3.252 3.245 64.96152126 n1ccccc1Oc(cc2)ccc2-c3ccc(-c4c(Cl)cccc4)n3Cc5cccc(n5)N 3.092 3.028 2.908 3.282 3.004 70.49752226 N1C=CC=N[C@@H]1Oc(cc2)ccc2-c3ccc(-c4c(Cl)cccc4)n3Cc5cccc(n5)N 4.000 4.420 4.290 3.334 3.635 73.66152326 C1=NC=CN[C@@H]1Oc(cc2)ccc2-c3ccc(-c4c(Cl)cccc4)n3Cc5cccc(n5)N 3.337 3.037 2.795 3.509 4.041 87.01552426 C1=CC=NN[C@@H]1Oc(cc2)ccc2-c3ccc(-c4c(Cl)cccc4)n3Cc5cccc(n5)N 3.387 2.392 2.514 3.473 2.913 79.45552526 n1ccsc1Oc(cc2)ccc2-c3ccc(-c4c(Cl)cccc4)n3Cc5cccc(n5)N 3.538 3.081 3.374 3.346 3.589 73.19052626 N1C=CC=N[C@@H]1Nc(cc2)ccc2-c3ccc(-c4c(Cl)cccc4)n3Cc5cccc(n5)N 3.009 2.922 2.119 3.758 3.351 77.94252726 CCCCCOc(cc1)ccc1-c2ccc(-c3c(Cl)cccc3)n2Cc4ccc(c(n4)N)OCCO 3.959 3.482 3.852 3.805 4.797 79.83552826 CCCCCOc(cc1)ccc1-c2ccc(-c3c(Cl)cccc3)n2Cc4ccc(c(n4)N)NCCO 3.770 3.015 2.696 3.435 4.667 79.22352926 CCCCCOc(cc1)ccc1-c2ccc(-c3c(Cl)cccc3)n2Cc4ccc(c(n4)N)NCCCO 3.658 3.532 3.608 3.460 4.885 81.023

53026N1C=CC=N[C@H]1Oc(cc2)ccc2-c3ccc(-c4c(Cl)cccc4)n3Cc5ccc(c(n5)N)OCCO 4.398 4.624 3.876 3.788 5.449 81.256

53126N1C=CC=N[C@@H]1Oc(cc2)ccc2-c3ccc(-c4c(Cl)cccc4)n3Cc5ccc(c(n5)N)NCCO 4.155 4.196 3.193 3.418 5.572 69.662

53227C1CCCCN1c(n2)nc(N3CCCCC3)nc2Nc(c4)ccc(c45)nc(s5)SCCC(=O)NCCc6cc(OC)c(cc6)OC 2.553 2.334 3.016 2.585 2.037 66.300

53327c1ccccc1CNC(=O)CCSc(s2)nc(c23)ccc(c3)Nc4nc(N5CCCC5)nc(n4)N6CCCC6 2.770 2.293 2.682 2.452 3.258 65.169

53427] CCOC(=O)CCSc(s1)nc(c12)ccc(c2)Nc3nc(N4CCCC4)nc(n3)N5CCCC5 2.752 2.372 2.703 2.404 1.757 62.407

53527c1ccccc1NC(=O)CCSc(s2)nc(c23)ccc(c3)Nc4nc(N5CCCC5)nc(n4)N6CCCC6 3.921 3.312 2.920 3.665 4.953 64.967

53627C1CCCN1c(n2)nc(N3CCCC3)nc2Nc(c4)ccc(c45)nc(s5)SCCC(=O)NCCOc6ccccc6 2.523 2.945 2.622 2.624 2.690 66.092

53727c1ccoc1CNC(=O)CCSc(s2)nc(c23)ccc(c3)Nc4nc(N5CCCC5)nc(n4)N6CCCC6 3.161 3.209 3.370 2.493 3.375 63.356

53827c1ccc(C)c(C)c1NC(=O)CCSc(s2)nc(c23)ccc(c3)Nc4nc(N5CCCC5)nc(n4) 2.548 2.756 2.242 2.772 2.128 68.675

17

N6CCCC6

53927CCOc(cc1)ccc1NC(=O)CCSc(s2)nc(c23)ccc(c3)Nc4nc(N5CCCCC5)nc(n4)N6CCCCC6 1.764 2.207 1.825 2.290 2.653 71.019

54027C1COCCN1c(n2)nc(N3CCOCC3)nc2Nc(c4)ccc(c45)nc(s5)SCCC(=O)N6c(cccc7)c7CCc(c68)cccc8 1.833 1.751 2.454 2.646 3.324 66.483

54128 CN(C)c1ccccc1-c2ncnc(c2)Nc3cc(c(C)cc3)NS(=O)(=O)C 0.499 1.123 1.474 1.659 0.262 65.15254228 c1ccccc1-c2ncnc(c2)Nc3cc(c(C)cc3)NS(=O)(=O)C 1.620 1.855 1.549 1.137 0.796 68.42854328 c1ccccc1-c2ncnc(c2)Nc3cc(ccc3)NS(=O)(=O)C 0.398 0.545 0.416 1.148 0.912 67.62754428 c1ccccc1-c2ncnc(c2)Nc3cc(c(Cl)cc3)NS(=O)(=O)C 1.796 1.871 1.588 1.404 1.541 70.39654528 c1ccccc1-c2ncnc(c2)Nc3cc(c(Br)cc3)NS(=O)(=O)C 1.523 1.613 1.326 1.076 1.061 49.04854628 c1ccccc1-c2ncnc(c2)Nc3cc(c(F)cc3)NS(=O)(=O)C 0.959 0.681 0.518 1.183 1.029 45.38154728 c1ccccc1-c2ncnc(c2)Nc3cc(c(cc3)OC)NS(=O)(=O)C 1.161 1.625 1.491 0.807 1.497 49.37454828 c1ccccc1-c2ncnc(c2)Nc3cc(NS(=O)(=O)C)c(cc3)CC=C 0.244 1.129 0.220 1.263 1.555 52.28254928 c1cc(N(C)C)ccc1-c2ncnc(c2)Nc3cc(c(C)cc3)NS(=O)(=O)C 1.824 1.099 1.770 1.248 1.396 50.37055028 c1cccc(C)c1-c2ncnc(c2)Nc3cc(c(C)cc3)NS(=O)(=O)C 0.660 1.615 1.176 1.249 0.561 29.19755128 c1ccccc1-c(cc2)ccc2-c3ncnc(c3)Nc4cc(c(C)cc4)NS(=O)(=O)C 1.721 1.561 2.060 1.356 1.415 16.53055228 OCCCc(cc1)ccc1-c2ncnc(c2)Nc3cc(c(C)cc3)NS(=O)(=O)C 1.432 1.633 1.789 1.382 1.872 23.55855328 O1CCOc(c12)ccc(c2)-c3ncnc(c3)Nc4cc(c(C)cc4)NS(=O)(=O)C 1.678 1.654 2.033 1.740 1.338 27.731

55429CC(C)c(c1)cccc1C2(CC2)NC[C@@H](O)[C@@H](NC(=O)c(c3)cc(cc34)COC)Cc5cccc(c5)OCCCCN4 4.770 4.666 3.775 4.853 4.053 30.868

55529CC(C)c(c1)cccc1CNC[C@@H](O)[C@@H](NC(=O)c(c2)cccc23)Cc4cccc(c4)OCCCCN3 3.535 3.596 3.427 3.878 3.837 59.710

55629CC(C)c(c1)cccc1CNC[C@@H](O)[C@@H](NC(=O)c(c2)cc(nc23)C)Cc4cccc(c4)OCCCCO3 4.377 4.346 3.873 3.738 4.130 24.479

55729CC(C)c(c1)cccc1CNC[C@@H](O)[C@@H](NC(=O)c(c2)cc(nc23)C)Cc4cccc(c4)OCCCCN3 4.569 4.213 4.263 4.966 4.760 16.213

55829CC(C)c(c1)cccc1CNC[C@@H](O)[C@@H](NC(=O)c(c2)cc(cc23)COC)Cc4cccc(c4)OCCCCN3 4.222 4.367 3.978 4.269 4.126 26.042

55929CC(C)c(c1)cccc1CNC[C@@H](O)[C@@H](NC(=O)c(c2)cc(cc23)N4COCC4)Cc5cccc(c5)OCCCCN3 4.721 4.266 4.806 4.881 4.158 33.235

56029CC(C)c(c1)cccc1CNC[C@@H](O)[C@@H](NC(=O)c(c2)cc(cc23)N(C)S(=O)(=O)CCC)Cc4cccc(c4)OCCCCN3 6.000 5.650 6.096 5.013 5.753 32.385

56129CC(C)(C)c(c1)cccc1[C@@H](COC)NC[C@@H](O)[C@@H](NC(=O)c(c2)cc(cc23)COC)Cc4cccc(c4)OCCCCN3 3.175 3.589 4.266 4.050 4.203 44.460

56229CC(C)c(c1)cccc1[C@@H](C)NC[C@@H](O)[C@@H](NC(=O)c(c2)cc(nc23)C)Cc4cccc(c4)OCCCCO3 4.081 4.230 4.215 3.867 4.305 73.605

56329CC(C)(C)c(c1)cccc1[C@@H](CF)NC[C@@H](O)[C@@H](NC(=O)c(c2)cc(cc23)COC)Cc4cccc(c4)OCCCCN3 3.752 3.971 3.863 4.295 3.683 73.202

56429CC(C)c(c1)cccc1C2(CC2)NC[C@@H](O)[C@@H](NC(=O)c(c3)cc(nc34)C)Cc5cccc(c5)OCCCCO4 4.770 4.271 4.176 4.322 5.767 76.426

56529CC(C)c(c1)cccc1C2(CC2)NC[C@@H](O)[C@@H](NC(=O)c(c3)cc(nc34)COC)Cc5cccc(c5)OCCCCO4 5.046 4.720 4.450 4.680 4.028 65.743

56629CC(C)c(c1)cccc1C2(CC2)NC[C@@H](O)[C@@H](NC(=O)c(c3)cc(cc34)N5C(=O)CCC5)Cc6cccc(c6)OCCCCO4 6.000 5.819 5.424 5.431 6.081 63.658

56729CC(C)c(c1)cccc1C2(CC2)NC[C@@H](O)[C@@H](NC(=O)c(c3)cc(cc34)N(C)S(=O)(=O)CCC)Cc5cccc(c5)OCCCCN4 5.699 5.888 5.364 5.597 6.021 69.212

56829CC(C)c(c1)cccc1C(C)(C)NC[C@@H](O)[C@@H](NC(=O)c(c2)cc(cc23)COC)Cc4cccc(c4)OCCCCN3 4.301 3.838 4.712 4.394 5.131 74.838

56929CC(C)(C)c(c1)cccc1C2(CCC2)NC[C@@H](O)[C@@H](NC(=O)c(c3)cc(cc34)COC)Cc5cccc(c5)OCCCCN4 4.174 3.603 4.306 5.083 4.514 65.231

57029CC(C)(C)c(c1)cccc1C2(CCCC2)NC[C@@H](O)[C@@H](NC(=O)c(c3)cc(cc34)COC)Cc5cccc(c5)OCCCCN4 4.301 4.374 4.204 5.032 5.182 74.486

57130COc1ccc(cc1Br)C[C@@H](C2)[C@H](O)[C@H](CS2(=O)=O)NCc3cc(C(C)C)ccc3 2.553 2.911 2.731 2.500 2.684 74.626

57230c1ccccc1C[C@@H](C2)[C@H](O)[C@H](CS2(=O)=O)NCc3cc(C(C)C)ccc3 2.959 2.902 2.990 2.458 3.610 68.379

57330c1c(Br)cccc1C[C@@H](C2)[C@H](O)[C@H](CS2(=O)=O)NCc3cc(C(C)C)ccc3 3.119 3.471 2.635 2.450 3.613 69.838

57430CCCOc(c1)cccc1C[C@@H](C2)[C@H](O)[C@H](CS2(=O)=O)NCc3cc(C(C)C)ccc3 2.638 3.700 3.555 2.702 2.974 71.283

57530CCCOCc(c1)cccc1C[C@@H](C2)[C@H](O)[C@H](CS2(=O)=O)NCc3cc(C(C)C)ccc3 2.959 2.725 2.721 2.607 2.729 68.841

57630Oc1ccc(cc1)C[C@@H](C2)[C@H](O)[C@H](CS2(=O)=O)NCc3cc(C(C)C)ccc3 2.745 2.349 2.420 2.453 2.635 64.003

57730c1ccc(C)cc1Cc2cc(ccc2O)C[C@@H](C3)[C@H](O)[C@H](CS3(=O)=O) 2.208 2.832 3.055 2.637 2.791 69.618

18

NCc4cc(C(C)C)ccc4

57830Oc1ccc(cc1CO)C[C@@H](C2)[C@H](O)[C@H](CS2(=O)=O)NCc3cc(C(C)C)ccc3 2.921 2.695 2.591 2.382 2.677 70.060

57930OCCc1cc(ccc1O)C[C@@H](C2)[C@H](O)[C@H](CS2(=O)=O)NCc3cc(C(C)C)ccc3 3.004 3.043 2.886 2.564 3.717 68.843

58030CCCCc1cc(ccc1O)C[C@@H](C2)[C@H](O)[C@H](CS2(=O)=O)NCc3cc(C(C)C)ccc3 3.824 3.554 2.803 3.566 4.727 68.477

58130CCCc1cc(ccc1O)C[C@@H](C2)[C@H](O)[C@H](CS2(=O)=O)NCc3cc(C(C)C)ccc3 3.721 1.488 2.692 2.584 4.714 80.737

58230Oc1ccc(cc1CC)C[C@@H](C2)[C@H](O)[C@H](CS2(=O)=O)NCc3cc(C(C)C)ccc3 3.432 3.852 4.171 2.564 3.679 59.149

58330Oc1ccc(cc1Br)C[C@@H](C2)[C@H](O)[C@H](CS2(=O)=O)NCc3cc(C(C)C)ccc3 3.523 3.723 3.339 2.457 3.623 53.631

58430CNC(=O)Oc1ccc(cc1Br)C[C@@H](C2)[C@H](O)[C@H](CS2(=O)=O)NCc3cc(C(C)C)ccc3 4.222 4.748 3.684 3.583 4.719 55.277

58530Oc1ccc(cc1Br)C[C@@H](C2)[C@H](O)[C@H](CS2(=O)=O)NCc3ccccc3 1.180 1.893 0.847 2.038 1.462 56.944

58630Oc1ccc(cc1Br)C[C@@H](C2)[C@H](O)[C@H](CS2(=O)=O)NCc3cc(ccn3)C(C)C 2.367 2.497 2.233 2.542 2.634 52.166

58730Oc1ccc(cc1Br)C[C@@H](C2)[C@H](O)[C@H](CS2(=O)=O)NCc3cc(C(C)(C)C)ccc3 4.260 4.292 3.662 3.346 4.614 54.637

58830Oc1ccc(cc1Br)C[C@@H](C2)[C@H](O)[C@H](CS2(=O)=O)NCc3cc(ccc3)OC(C)C 2.854 2.335 2.432 2.423 2.416 52.082

58930Oc1ccc(cc1Br)C[C@@H](C2)[C@H](O)[C@H](CS2(=O)=O)NCc3cc(Cl)cc(Cl)c3 2.377 2.433 2.192 2.989 3.513 58.976

59030CCCN1C(=O)OC[C@H]1Cc2cc(ccc2O)C[C@@H](C3)[C@H](O)[C@H](CS3(=O)=O)NCc4cc(C(C)C)ccc4 3.824 3.322 3.069 3.300 3.641 52.115

59130 c1c(F)cc(F)cc1C[C@H](NC(=O)C)[C@H](O)CNCc2cc(C(C)C)ccc2 2.495 2.691 1.559 2.491 2.922 53.654

59231c1c(F)cc(F)cc1C[C@H](NC(=O)C)[C@H](O)CNC2(CCCCC2)c3cccc(c3)C(C)(C)C 4.328 3.798 3.919 3.746 5.239 51.541

59331c1c(F)cc(F)cc1C[C@H](NC(=O)C)[C@H](O)CNC2(CCCCC2)c3cc(I)cc(c3)C(C)(C)C 3.652 4.105 3.482 3.719 3.782 57.605

59431c1c(F)cc(F)cc1C[C@H](NC(=O)C)[C@H](O)CNC2(CCCCC2)c3cccc(c3)CC(C)(C)C 2.678 2.434 2.320 3.801 2.902 48.960

59531c1c(F)cc(F)cc1C[C@H](NC(=O)C)[C@H](O)CNC2(CCCCC2)c3cc(F)cc(c3)C(C)(C)C 4.337 3.925 4.196 4.162 5.298 59.745

59631c1c(F)cc(F)cc1C[C@H](NC(=O)C)[C@H](O)CNC2(CCCCC2)c3cc(Br)cc(c3)C(C)(C)C 3.759 4.439 4.236 3.728 4.720 60.988

59731c1c(F)cc(F)cc1C[C@H](NC(=O)C)[C@H](O)CNC2(CCCCC2)c3cc(C)cc(c3)C(C)(C)C 3.745 3.603 3.830 3.974 3.549 65.381

59831c1c(F)cc(F)cc1C[C@H](NC(=O)C)[C@H](O)CNC2(CCCCC2)c3cc(OC)cc(c3)C(C)(C)C 4.114 3.931 4.384 4.170 4.577 63.495

59931c1c(F)cc(F)cc1C[C@H](NC(=O)C)[C@H](O)CNC2(CCCCC2)c3cc(O)cc(c3)C(C)(C)C 3.770 3.626 3.802 4.481 3.238 64.870

60031c1c(F)cc(F)cc1C[C@H](NC(=O)C)[C@H](O)CNC2(CCCCC2)c3cc(N)cc(c3)C(C)(C)C 3.498 3.771 3.664 3.899 3.009 67.713

60131c1c(F)cc(F)cc1C[C@H](NC(=O)C)[C@H](O)CNC2(CCCCC2)c3cc(NS(=O)(=O)C)cc(c3)C(C)(C)C 4.032 4.238 4.325 3.846 4.404 64.274

60231c1c(F)cc(F)cc1C[C@H](NC(=O)C)[C@H](O)CNC2(CCCCC2)c3cc(C(=O)C)cc(c3)C(C)(C)C 3.796 3.910 4.340 3.655 3.188 63.727

60331c1c(F)cc(F)cc1C[C@H](NC(=O)C)[C@H](O)CNC2(CCCCC2)c3ccc(Br)c(c3)C(C)(C)C 2.161 2.840 2.155 3.756 2.034 59.209

60431c1c(F)cc(F)cc1C[C@H](NC(=O)C)[C@H](O)CNC2(CCCCC2)c3scc(c3)CC(C)(C)C 3.883 2.646 3.155 2.934 4.969 61.390

60531c1c(F)cc(F)cc1C[C@H](NC(=O)C)[C@H](O)CNC2(CCCCC2)c3ccc(s3)C(C)C 2.397 2.902 4.374 2.627 2.148 65.148

60631c1c(F)cc(F)cc1C[C@H](NC(=O)C)[C@H](O)CNC2(CCCCC2)c3csc(c3)C(C)C 3.495 2.614 3.468 3.418 3.594 67.276

60731c1c(F)cc(F)cc1C[C@H](NC(=O)C)[C@H](O)CNC2(CCCCC2)c3scc(c3)C(C)C 3.453 4.077 3.137 3.079 3.689 64.177

60831c1c(F)cc(F)cc1C[C@H](NC(=O)C)[C@H](O)CNC2(CCCCC2)c3scc(c3)C(C)(C)C 3.983 3.198 4.259 3.293 3.014 53.927

60931c1c(F)cc(F)cc1C[C@H](NC(=O)C)[C@H](O)CNC2(CCCCC2)c3scc(c3)C#C 2.365 2.046 1.922 2.703 2.938 67.090

61031c1c(F)cc(F)cc1C[C@H](NC(=O)C)[C@H](O)CNC2(CCCCC2)c3scc(c3)CC 2.759 3.617 2.878 2.886 3.581 65.289

19

61131c1c(F)cc(F)cc1C[C@H](NC(=O)C)[C@H](O)CNC2(CCCCC2)c3onc(c3)C(C)(C)C 2.351 3.084 3.211 3.476 2.475 60.096

61231c1c(F)cc(F)cc1C[C@H](NC(=O)C)[C@H](O)CNC2(CCCCC2)c3onc(c3)CC(C)(C)C 3.857 3.367 3.151 3.850 4.120 63.379

61331c1c(F)cc(F)cc1C[C@H](NC(=O)C)[C@H](O)CNC2(CCCCC2)c3nnn(c3)C[Si](C)(C)C 3.812 3.870 3.269 3.545 4.872 59.873

61431c1c(F)cc(F)cc1C[C@H](NC(=O)C)[C@H](O)CNC2(CCCCC2)c3nnn(c3)C45C[C@@H]6C[C@H](C5)C[C@H](C4)C6 3.407 3.280 3.191 4.180 4.122 63.633

61531c1c(F)cc(F)cc1C[C@H](NC(=O)C)[C@H](O)CNC2(CCCCC2)c3occ(n3)C(C)(C)C 0.861 1.447 1.119 1.215 1.568 70.501

61631c1c(F)cc(F)cc1C[C@H](NC(=O)C)[C@H](O)CNC2(CCCCC2)c3cnn(c3)C(C)(C)C 2.735 2.807 3.654 3.013 3.557 54.567

61731c1c(F)cc(F)cc1C[C@H](NC(=O)C)[C@H](O)CNC2(CCCCC2)c3cnn(c3)CC(C)(C)C 3.678 3.442 3.678 3.151 3.097 66.256

61831c1c(F)cc(F)cc1C[C@H](NC(=O)C)[C@H](O)CNC2(CCCCC2)c3ncc(o3)C(C)(C)C 2.801 2.321 3.023 2.636 3.463 64.829

61931c1c(F)cc(F)cc1C[C@H](NC(=O)C)[C@H](O)CNC2(CC2)c3scc(c3)CC(C)(C)C 3.328 3.420 3.219 2.805 4.001 66.292

62031c1c(F)cc(F)cc1C[C@H](NC(=O)C)[C@H](O)CNC2(CC2)c3cccc(c3)C(C)(C)C 3.854 3.655 3.793 3.713 2.982 66.188

62131c1c(F)cc(F)cc1C[C@H](NC(=O)C)[C@H](O)CNC2(CC2)c3cccc(c3)CC(C)(C)C 3.467 3.037 3.176 3.824 3.946 65.910

62231c1c(F)cc(F)cc1C[C@H](NC(=O)C)[C@H](O)CNC2(CC2)c3nccc(c3)C(C)(C)C 3.194 3.251 3.401 3.676 3.981 61.659

62331c1c(F)cc(F)cc1C[C@H](NC(=O)C)[C@H](O)CNC2(CC2)c3cncc(c3)CC(C)(C)C 3.108 2.978 3.290 4.262 3.484 62.824

62431c1c(F)cc(F)cc1C[C@H](NC(=O)C)[C@H](O)CNC2(CC2)c3c[n+]([O-])cc(c3)CC(C)(C)C 3.143 3.055 3.637 3.785 3.026 64.332

62531c1c(F)cc(F)cc1C[C@H](NC(=O)C)[C@H](O)CNC2(CCCCC2)c3ncnc(c3)C(C)(C)C 2.614 2.675 3.647 3.709 2.840 63.036

62631c1c(F)cc(F)cc1C[C@H](NC(=O)C)[C@H](O)CNC2(CC2)c3ccc(s3)CC(C)(C)C 2.790 3.690 3.108 2.134 3.790 64.939

62731c1c(F)cc(F)cc1C[C@H](NC(=O)C)[C@H](O)CNC2(CC2)c3ncc(o3)C(C)(C)C 2.310 2.358 2.317 2.073 2.861 60.571

62831c1c(F)cc(F)cc1C[C@H](NC(=O)C)[C@H](O)CNC2(CC2)c3occ(n3)C(C)(C)C 1.368 2.014 1.859 1.724 2.233 55.664

62931c1c(F)cc(F)cc1C[C@H](NC(=O)C)[C@H](O)CNC2(CC2)c3scc(n3)CC(C)(C)C 2.029 1.983 2.144 2.527 2.602 41.690

63031c1c(F)cc(F)cc1C[C@H](NC(=O)C)[C@H](O)CNC2(CC2)c3csc(n3)CC(C)(C)C 2.516 2.056 2.957 2.593 2.885 40.830

63131c1c(F)cc(F)cc1C[C@H](NC(=O)C)[C@H](O)CNC2(CC2)c3cnn(c3)CC(C)(C)C 3.461 3.595 2.528 3.183 3.215 42.602

63231c1c(F)cc(F)cc1C[C@H](NC(=O)C)[C@H](O)CNC2(CC2)c3ccn(n3)CC(C)(C)C 3.060 3.211 2.978 3.735 2.846 46.419

63331c1c(F)cc(F)cc1C[C@H](NC(=O)C)[C@H](O)CNC2(CC2)c3nnn(c3)CC(C)(C)C 3.347 3.134 3.546 2.810 3.823 51.607

63432CCCN(CCC)C(=O)c1cc(cc(c1)C)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc3cc(OC)ccc3 4.699 4.878 3.942 4.868 4.873 53.547

63532CCCN(CCC)C(=O)c1cc(cc(c1)C)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc3cc(I)ccc3 4.699 4.098 4.588 4.773 5.697 60.398

63632CCCN(CCC)C(=O)c1cc(cc(c1)CC(=O)C)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc3cc(OC)ccc3 5.398 5.415 4.704 4.789 5.087 55.139

63732CCCN(CCC)C(=O)c1cc(cc(c1)C/C(C)=N/O)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc3cc(OC)ccc3 5.523 5.140 5.196 4.808 5.029 58.077

63832CCCN(CCC)C(=O)c1cc(cc(c1)C/C(C)=N/OC)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc3cc(OC)ccc3 6.000 5.138 5.757 4.529 5.366 73.769

63932C=CCO\N=C(C)\Cc(c1)cc(cc1C(=O)N(CCC)CCC)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc3cc(OC)ccc3 5.000 5.105 4.850 4.737 4.196 64.267

64032CC(C)CO\N=C(C)\Cc(c1)cc(cc1C(=O)N(CCC)CCC)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc3cc(OC)ccc3 4.260 4.326 4.630 4.525 3.846 68.978

64132c1ccccc1CO\N=C(C)\Cc(c2)cc(cc2C(=O)N(CCC)CCC)C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc4cc(OC)ccc4 4.174 4.087 4.395 4.713 3.285 55.012

64232CCCN(CCC)C(=O)c1cc(cc(c1)C[C@@H](O)C)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc3cc(OC)ccc3 5.699 5.864 5.528 4.576 5.079 53.802

64332CCCN(CCC)C(=O)c1cc(cc(c1)CC[C@H](C)O)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc3cc(OC)ccc3 4.796 4.758 4.686 4.821 5.228 72.616

20

64432CCCN(CCC)C(=O)c1cc(cc(c1)CCCO)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc3cc(OC)ccc3 5.000 5.445 4.760 4.751 5.460 70.307

64532CCCN(CCC)C(=O)c1cc(cc(c1)C[C@@H](N)C)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc3cc(OC)ccc3 3.910 4.296 4.454 4.578 4.661 68.702

64632CCCN(CCC)C(=O)c1cc(cc(c1)C[C@H](C)NC(=O)C)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc3cc(OC)ccc3 4.699 5.168 5.182 4.731 4.413 63.211

64732c1ccccc1[C@@H](C)NC(=O)c2cc(ccc2)C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc4cc(OC)ccc4 4.051 3.638 3.560 4.193 3.836 56.278

64832c1ccccc1[C@@H](C)NC(=O)c2cc(cc(c2)CC(=O)C)C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc4cc(OC)ccc4 4.699 4.487 4.536 4.401 4.365 76.437

64932c1ccccc1[C@@H](C)NC(=O)c2cc(cc(c2)C[C@H](O)C)C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc4cc(OC)ccc4 4.538 4.872 4.606 4.198 5.493 76.461

65032c1ccccc1[C@@H](C)NC(=O)c2cc(cc(c2)C/C(C)=N/OC)C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc4cc(OC)ccc4 4.495 3.980 4.083 4.386 4.369 70.161

65132c1ccccc1[C@@H](C)NC(=O)c2cc(cc(c2)C/C(C)=N/OCC=C)C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc4cc(OC)ccc4 4.066 4.259 3.783 4.310 4.389 60.846

65232c1cc(F)ccc1[C@@H](C)NC(=O)c2cc(ccc2)C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc4cc(OC)ccc4 3.780 4.459 4.193 4.239 3.408 60.682

65332c1cc(F)ccc1[C@H](C)NC(=O)c2cc(cc(c2)CC(=O)C)C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc4cc(OC)ccc4 4.292 4.109 4.092 4.447 4.140 55.170

65432c1cc(F)ccc1[C@H](C)NC(=O)c2cc(cc(c2)C[C@@H](O)C)C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc4cc(OC)ccc4 4.432 4.368 4.339 4.245 4.533 65.224

65532c1cc(F)ccc1[C@@H](C)NC(=O)c2cc(cc(c2)C/C(C)=N/OC)C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc4cc(OC)ccc4 4.620 4.959 4.843 4.433 4.395 60.704

65632c1cc(F)ccc1[C@@H](C)NC(=O)c2cc(cc(c2)C/C(C)=N/OCC=C)C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc4cc(OC)ccc4 3.775 3.950 4.031 4.357 3.365 66.174

65732C1CCCN(S1(=O)=O)c2cc(ccc2)C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc4cc(OC)ccc4 4.131 3.890 3.148 3.468 4.939 69.172

65832C1CCCN(S1(=O)=O)c2cc(cc(c2)CC(=O)C)C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc4cc(OC)ccc4 4.046 3.720 3.883 4.539 4.669 71.171

65932C1CCCN(S1(=O)=O)c2cc(cc(c2)C[C@@H](O)C)C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc4cc(OC)ccc4 4.367 4.376 3.688 4.579 4.683 69.704

66032C1CCCN(S1(=O)=O)c2cc(cc(c2)C/C(C)=N/O)C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc4cc(OC)ccc4 4.420 4.024 4.704 4.273 4.121 64.206

66132C1CCCN(S1(=O)=O)c2cc(cc(c2)C/C(C)=N/OC)C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc4cc(OC)ccc4 4.284 4.544 4.388 4.223 4.596 68.409

66232CCCO\N=C(C)\Cc(c1)cc(cc1N(S2(=O)=O)CCCC2)C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc4cc(OC)ccc4 4.602 4.498 4.447 4.227 5.671 62.955

66332C=CCO\N=C(C)\Cc(c1)cc(cc1N(S2(=O)=O)CCCC2)C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc4cc(OC)ccc4 3.955 3.888 3.084 4.152 3.708 67.251

66432CC(C)CO\N=C(C)\Cc(c1)cc(cc1N(S2(=O)=O)CCCC2)C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc4cc(OC)ccc4 3.369 3.800 3.690 4.236 3.171 64.813

66532c1ccccc1CO\N=C(C)\Cc(c2)cc(cc2N(S3(=O)=O)CCCC3)C(=O)N[C@@H](Cc4cc(F)cc(F)c4)[C@H](O)CNCc5cc(OC)ccc5 4.509 4.064 3.512 4.393 4.959 67.451

66632CS(=O)(=O)N(C)c1cc(ccc1)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc3cc(OC)ccc3 4.125 3.476 3.055 4.220 4.715 82.532

66732CS(=O)(=O)N(C)c1cc(cc(c1)CC(=O)C)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc3cc(OC)ccc3 3.907 3.268 4.117 4.180 3.601 76.575

66832CS(=O)(=O)N(C)c1cc(cc(c1)C[C@@H](O)C)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc3cc(OC)ccc3 4.367 3.585 4.185 4.206 4.526 60.982

66932O\N=C(C)\Cc(c1)cc(cc1N(C)S(=O)(=O)C)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc3cc(OC)ccc3 4.119 4.364 4.515 3.916 4.728 63.729

67032CO\N=C(C)\Cc(c1)cc(cc1N(C)S(=O)(=O)C)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc3cc(OC)ccc3 4.222 4.794 4.215 3.866 4.639 66.271

67132CCCO\N=C(C)\Cc(c1)cc(cc1N(C)S(=O)(=O)C)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc3cc(OC)ccc3 4.229 3.731 3.505 3.869 4.532 63.712

67232C=CCO\N=C(C)\Cc(c1)cc(cc1N(C)S(=O)(=O)C)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc3cc(OC)ccc3 3.821 3.415 4.239 3.794 4.244 42.599

67332CC(C)CO\N=C(C)\Cc(c1)cc(cc1N(C)S(=O)(=O)C)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc3cc(OC)ccc3 3.762 3.818 4.249 3.878 3.322 61.321

67432c1ccccc1CO\N=C(C)\Cc(c2)cc(cc2N(C)S(=O)(=O)C)C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc4cc(OC)ccc4 5.046 5.803 4.655 4.036 5.376 59.844

67532c1ccccc1N(S(=O)(=O)C)c2cc(ccc2)C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc4cc(OC)ccc4 4.959 4.650 4.651 4.962 5.280 55.366

67632c1ccccc1N(S(=O)(=O)C)c2cc(cc(c2)CC(=O)C)C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc4cc(OC)ccc4 4.770 4.832 4.906 5.088 4.385 63.341

21

67732c1ccccc1N(S(=O)(=O)C)c2cc(cc(c2)C/C(C)=N/O)C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc4cc(OC)ccc4 5.046 5.793 5.404 4.821 6.067 43.705

67832c1ccccc1N(S(=O)(=O)C)c2cc(cc(c2)C/C(C)=N/OC)C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc4cc(OC)ccc4 5.000 4.569 4.424 4.781 6.096 56.498

67932CCCO\N=C(C)\Cc(c1)cc(cc1N(S(=O)(=O)C)c2ccccc2)C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc4cc(OC)ccc4 5.222 4.858 5.030 4.785 4.931 41.320

68032C=CCO\N=C(C)\Cc(c1)cc(cc1N(S(=O)(=O)C)c2ccccc2)C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc4cc(OC)ccc4 4.569 5.110 4.310 4.709 5.624 56.121

68132CC(C)CO\N=C(C)\Cc(c1)cc(cc1N(S(=O)(=O)C)c2ccccc2)C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc4cc(OC)ccc4 3.616 4.523 4.188 3.793 3.406 43.909

68232c1ccccc1CO\N=C(C)\Cc(c2)cc(cc2N(S(=O)(=O)C)c3ccccc3)C(=O)N[C@@H](Cc4cc(F)cc(F)c4)[C@H](O)CNCc5cc(OC)ccc5 4.921 5.342 4.927 4.951 5.191 70.407

68332c1ccccc1Oc(c2)cc(cc2C(=O)N(CCC)CCC)C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc4cc(OC)ccc4 5.000 5.015 4.727 4.735 5.605 66.736

68432c1cc(OC)ccc1Oc(c2)cc(cc2C(=O)N(CCC)CCC)C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc4cc(OC)ccc4 5.000 5.008 4.774 4.633 5.408 64.021

68532c1cccc(OC)c1Oc(c2)cc(cc2C(=O)N(CCC)CCC)C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc4cc(OC)ccc4 4.268 4.625 4.391 4.761 3.996 65.986

68632c1cc(F)ccc1Oc(c2)cc(cc2C(=O)N(CCC)CCC)C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc4cc(OC)ccc4 4.658 4.527 4.992 4.701 4.414 58.279

68732c1ccccc1Sc(c2)cc(cc2C(=O)N(CCC)CCC)C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc4cc(OC)ccc4 4.886 4.651 4.501 4.846 4.383 60.995

68832c1cc(OC)ccc1Sc(c2)cc(cc2C(=O)N(CCC)CCC)C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc4cc(OC)ccc4 4.569 4.569 4.763 4.556 5.596 36.679

68932c1ccccc1S(=O)(=O)c(c2)cc(cc2C(=O)N(CCC)CCC)C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc4cc(OC)ccc4 4.959 5.383 5.166 4.898 5.140 60.603

69032c1cc(OC)ccc1S(=O)(=O)c(c2)cc(cc2C(=O)N(CCC)CCC)C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc4cc(OC)ccc4 4.921 4.842 4.513 4.908 5.130 49.163

69133c1ccccc1-c2n(CC(=O)N/C(N)=N/[H])c(cc2)-c3ccc(cc3)NC(=O)c4c(Cl)cc(Cl)cc4 2.921 2.993 3.728 3.143 3.833 66.006

69233c1ccccc1-c2n(CC(=O)N/C(N)=N/[H])c(cc2)-c3ccc(cc3)NC(=O)c4cc(C)ccc4 3.222 3.332 3.246 2.998 3.601 73.603

69333c1ccccc1-c2n(CC(=O)N/C(N)=N/[H])c(cc2)-c3ccc(cc3)NC(=O)c4cc(OC)ccc4 2.745 3.015 2.792 3.072 3.247 64.261

69433c1ccccc1-c2n(CC(=O)N/C(N)=N/[H])c(cc2)-c3ccc(cc3)NC(=O)c4ccc(Br)cc4 2.854 2.772 2.861 3.139 3.057 73.852

69533 c1ccccc1-c2n(CC(=O)N/C(N)=N/[H])c(cc2)-c3ccc(cc3)OCC 2.796 3.045 3.097 2.879 2.937 52.62069633 c1ccccc1-c2n(CC(=O)N/C(N)=N/[H])c(cc2)-c3ccc(cc3)OCC=C 2.770 2.390 2.211 2.799 2.179 60.55269733 c1ccccc1-c2n(CC(=O)N/C(N)=N/[H])c(cc2)-c3ccc(cc3)OCCCC#N 3.046 3.221 3.130 2.864 3.299 30.02769833 c1ccccc1-c2n(CC(=O)N/C(N)=N/[H])c(cc2)-c3ccc(cc3)OCCCC 2.745 3.214 3.094 2.840 2.241 68.01569933 c1ccccc1-c2n(CC(=O)N/C(N)=N/[H])c(cc2)-c3ccc(cc3)OCc4ccc(C#N)cc4 2.721 2.201 2.675 2.833 2.793 42.904

70034C1CCC(=O)N1c2cc(NCC)cc(c2)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC4CCCCC4 3.745 3.179 3.599 3.777 4.334 47.518

70134C1CCC(=O)N1c2cc(NCC)cc(c2)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC4CCCCCC4 2.951 4.078 3.012 3.854 3.025 68.069

70234C1CCC(=O)N1c2cc(NCC)cc(c2)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC4CCCC4 2.611 2.727 3.502 3.803 2.940 64.042

70334C1CCC(=O)N1c2cc(NCC)cc(c2)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC4CCSCC4 3.187 3.786 3.081 3.746 3.338 62.396

70434C1CCC(=O)N1c2cc(NCC)cc(c2)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN[C@@H](C)C(=C)CC4CCCCC4 2.230 2.742 2.619 3.036 2.657 66.649

70534C1CCC(=O)N1c2cc(NCC)cc(c2)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN[C@H](C)CCCC(C)C 4.481 3.950 4.479 3.792 4.638 65.455

70634C1CCC(=O)N1c2cc(NCC)cc(c2)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC(C)(C)CCCC(C)C 4.481 4.304 4.668 3.805 4.313 74.593

70734C1CCC(=O)N1c2cc(NCC)cc(c2)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCCCCC(C)C 3.516 3.209 2.590 3.780 3.214 67.426

70834C1CCC(=O)N1c2cc(NCC)cc(c2)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC(C)(C)CCCCC 3.260 3.478 3.774 3.780 4.208 70.034

70934C1CCC(=O)N1c2cc(NCC)cc(c2)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC(C)(C)COCC(C)C 3.102 3.963 4.066 3.606 2.821 68.160

71034C1CCC(=O)N1c2cc(NCC)cc(c2)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc4cccc(c4)OC 4.367 4.363 4.016 4.390 3.892 52.790

71134C1CCC(=O)N1c2cc(NCC)cc(c2)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc4ccccc4 3.119 3.379 3.372 3.255 3.881 71.994

71234C1CCC(=O)N1c2cc(NCC)cc(c2)C(=O)N[C@@H](Cc3ccccc3)[C@H](O) 4.770 3.640 4.218 4.551 4.182 73.056

22

CNC(C)(C)c4cccc(c4)C(F)(F)F

71334C1CCC(=O)N1c2cc(NCC)cc(c2)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc4ccccc4OC 2.870 3.839 3.740 3.369 2.535 67.089

71434C1CCC(=O)N1c2cc(NCC)cc(c2)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc4ccc(cc4)OC 2.680 2.917 3.424 3.258 2.881 71.033

71534C1CCC(=O)N1c2cc(NCC)cc(c2)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNc4ccccc4 2.770 3.663 3.452 3.653 3.173 71.587

71634C1CCC(=O)N1c2cc(NCC)cc(c2)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCCc4ccccc4 3.222 3.258 3.824 4.038 3.859 68.973

71734C1CCC(=O)N1c2cc(NCC)cc(c2)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN[C@@H]4CCc(c45)cccc5 3.796 3.627 3.409 4.564 4.747 68.325

71834C1CCC(=O)N1c2cc(NCC)cc(c2)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN[C@@H]4CCc(c45)cccc5 1.460 1.353 2.376 1.564 1.397 70.460

71934C1CCC(=O)N1c2cc(NCC)cc(c2)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC4(CCCCC4)c5cccc(c5)OC 4.854 5.376 5.213 4.856 5.501 75.113

72034C1CCC(=O)N1c2cc(NCC)cc(c2)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc4cccc(c4)OC(F)(F)F 4.699 4.325 3.862 4.587 5.348 73.522

72134C1CCC(=O)N1c2cc(NCC)cc(c2)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc4cccc(Cl)c4 4.081 3.913 3.627 4.244 4.041 80.114

72234C1CCC(=O)N1c2cc(NCC)cc(c2)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc4cc(OC)cc(c4)OC 4.000 4.414 3.998 4.671 4.687 72.932

72334C1CCC(=O)N1c2cc(NCC)cc(c2)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc4cccc(n4)OC 3.481 3.672 4.468 4.154 4.419 73.951

72434C1CCC(=O)N1c2cc(NCC)cc(c2)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc4cnn(c4)CC 3.638 3.193 3.807 4.248 3.177 69.779

72535C1CS(=O)(=O)N(C)c(c2c13)cc(cc2n(c3)CC)C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC5CCOCC5 5.301 5.568 4.681 4.253 6.220 69.602

72635C1CS(=O)(=O)N(C)c(c2n13)cc(cc2c(c3)CC)C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC5CCOCC5 4.824 4.619 4.685 4.851 5.064 68.366

72735C1CS(=O)(=O)N(C)c(c2c13)cc(cc2n(c3)CC)C(=O)N[C@H]([C@H](O)CNCCC(F)(F)F)Cc4ccccc4 5.398 5.777 4.415 5.152 4.443 81.346

72835C1CS(=O)(=O)N(C)c(c2n13)cc(cc2c(c3)CC)C(=O)N[C@H]([C@H](O)CNCCC(F)(F)F)Cc4ccccc4 5.155 5.562 4.523 4.750 5.457 90.827

72935C1CS(=O)(=O)N(C)c(c2c13)cc(cc2n(c3)CC)C(=O)N[C@H]([C@H](O)CN[C@H](C)CC)Cc4ccccc4 5.000 4.248 4.222 4.222 5.798 70.541

73035C1CS(=O)(=O)N(C)c(c2n13)cc(cc2c(c3)CC)C(=O)N[C@H]([C@H](O)CN[C@H](C)CC)Cc4ccccc4 4.658 4.464 4.633 4.820 4.813 83.230

73135C1CS(=O)(=O)N(C)c(c2c13)cc(cc2n(c3)CC)C(=O)N[C@H]([C@H](O)CNCC#C)Cc4ccccc4 4.959 4.049 4.054 4.413 5.870 78.811

73235C1CS(=O)(=O)N(C)c(c2n13)cc(cc2c(c3)CC)C(=O)N[C@H]([C@H](O)CNCC#C)Cc4ccccc4 4.137 3.430 3.140 5.011 4.957 69.383

73335C1CS(=O)(=O)N(C)c(c2c13)cc(cc2n(c3)CC)C(=O)N[C@H]([C@H](O)CNCC)Cc4ccccc4 4.638 4.644 4.438 4.269 4.882 70.437

73435C1CS(=O)(=O)N(C)c(c2n13)cc(cc2c(c3)CC)C(=O)N[C@H]([C@H](O)CNCC)Cc4ccccc4 4.319 3.455 3.721 4.867 4.726 71.110

73535C1CS(=O)(=O)N(C)c(c2c13)cc(cc2n(c3)CC)C(=O)N[C@H]([C@H](O)CNC4CC4)Cc5ccccc5 5.046 4.531 4.778 4.222 5.907 75.456

73635C1CS(=O)(=O)N(C)c(c2n13)cc(cc2c(c3)CC)C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCc5cccc(c5)C(F)(F)F 5.699 5.326 5.225 5.359 5.119 72.742

73735C1CS(=O)(=O)Oc(c2n13)cc(cc2c(c3)CC)C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCc5cccc(c5)C(F)(F)F 5.097 5.533 4.638 4.141 5.464 68.651

73835C1CS(=O)(=O)Oc(c2n13)cc(cc2c(c3)CC)C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC5CCOCC5 4.066 3.936 3.976 3.620 4.570 77.455

73935C1CS(=O)(=O)Oc(c2n13)cc(cc2c(c3)CC)C(=O)N[C@H]([C@H](O)CNCC#C)Cc4ccccc4 3.444 3.278 3.514 3.779 3.755 55.520

74035C1CS(=O)(=O)Oc(c2n13)cc(cc2c(c3)CC)C(=O)N[C@H]([C@H](O)CNC4CC4)Cc5ccccc5 3.602 3.302 3.668 3.588 3.911 52.380

74135C1CS(=O)(=O)N(C)c(c2c13)cc(cc2n(c3)CC)C(=O)N[C@H]([C@H](O)CNCCC)Cc4ccccc4 5.097 5.031 4.386 4.248 5.979 52.201

74235C1CS(=O)(=O)N(C)c(c2n13)cc(cc2c(c3)CC)C(=O)N[C@H]([C@H](O)CNCCF)Cc4ccccc4 4.301 3.938 4.164 5.089 4.940 57.920

74335C1CS(=O)(=O)N(C)c(c2c13)cc(cc2n(c3)CC)C(=O)N[C@H]([C@H](O)CNCCF)Cc4ccccc4 4.398 3.694 3.927 4.469 4.729 64.153

74435C1CS(=O)(=O)N(C)c(c2c13)cc(cc2n(c3)CC)C(=O)N[C@H]([C@H](O)CNCC(F)F)Cc4ccccc4 4.699 4.115 4.565 4.539 4.826 58.682

74535C1CS(=O)(=O)N(C)c(c2c13)cc(cc2n(c3)CC)C(=O)N[C@H]([C@H](O)C 4.495 4.222 4.071 4.334 4.571 56.647

23

NCC(F)(F)C(F)(F)F)Cc4ccccc4

74635C1CS(=O)(=O)N(C)c(c2c13)cc(cc2n(c3)CC)C(=O)N[C@H]([C@H](O)CNCC(F)(F)F)Cc4ccccc4 4.102 4.204 3.973 4.595 4.918 50.205

74735C1CS(=O)(=O)N(C)c(c2c13)cc(cc2n(c3)CC)C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNc5ccccc5 5.301 5.381 4.428 5.097 5.548 54.888

74836c12cccc(c1)C[C@@](C)(N)COCc3cc(cc(c3)N(S(=O)(=O)C)CCC)C(=O)N[C@H](CC2)c4ccccc4 4.770 4.557 4.831 4.327 5.529 48.057

74936c12cccc(c1)C[C@@](C)(N)C(=O)OCc3cc(cc(c3)N(S(=O)(=O)C)CCC)C(=O)N[C@H](CC2)c4ccccc4 5.699 4.893 4.840 4.578 5.294 34.132

75036c12cccc(c1)C[C@@](C)(N)COCc3cc(cc(c3)N(C)S(=O)(=O)C)C(=O)N[C@H](CC2)c4ccccc4 4.310 4.462 4.635 4.341 5.446 43.237

75136c12cccc(c1)C[C@@](C)(N)COCc3cc(C(=O)N[C@H](CC2)c4ccccc4)cc(c3)N(S(=O)(=O)C)c5ccccc5 4.921 4.455 4.965 4.726 2.834 60.301

75236c12cccc(c1)C[C@@](C)(N)C(=O)OCc3cc(C(=O)N[C@H](CC2)c4ccccc4)cc(c3)N(S(=O)(=O)C)c5ccccc5 6.000 5.904 5.285 5.458 5.826 56.447

75336c12cccc(c1)C[C@@](C)(N)COCc3cc(cc(c3)N(C)S(=O)(=O)CC)C(=O)N[C@H](CC2)c4ccccc4 4.252 4.806 4.537 4.453 4.562 61.063

75436c12cccc(c1)C[C@@](C)(N)COCc3cc(cc(c3)N(C)S(=O)(=O)C(C)C)C(=O)N[C@H](CC2)c4ccccc4 3.708 3.483 3.187 4.649 4.459 47.888

75536c12cccc(c1)C[C@@](C)(N)COCc3cc(cc(c3)N(S(=O)(=O)C)CCC)C(=O)N[C@H](CC2)c4ccc(F)cc4 5.000 5.062 4.973 4.521 5.799 57.144

75636c12cccc(c1)C[C@@](C)(N)COCc3cc(C(=O)N[C@@H](C)CC2)cc(c3)N(S(=O)(=O)C)CCC 3.538 3.706 2.858 3.482 4.707 54.646

75736c12cccc(c1)C[C@@](C)(N)COCc3cc(C(=O)N[C@H](CC2)CC)cc(c3)N(S(=O)(=O)C)CCC 4.071 3.059 3.963 3.610 4.248 54.646

75836c12cccc(c1)C[C@@](C)(N)COCc3cc(C(=O)N[C@H](CC2)C(C)C)cc(c3)N(S(=O)(=O)C)CCC 3.757 3.844 3.890 3.805 4.755 54.646

75936c12cccc(c1)C[C@@](C)(N)COCc3cc(C(=O)N[C@H](CC2)C#C)cc(c3)N(S(=O)(=O)C)CCC 4.276 4.514 3.434 3.298 4.594 54.646

76036c12cccc(c1)C[C@@](C)(N)COCc3cc(C(=O)N[C@H](CC2)C4CC4)cc(c3)N(S(=O)(=O)C)CCC 2.959 3.287 3.217 3.977 2.661 54.646

76136c12cccc(c1)C[C@@](C)(N)C(=O)OCc3cc(cc(c3)N(C)S(=O)(=O)CC(F)(F)F)C(=O)N[C@H](CC2)c4ccccc4 4.796 4.887 5.048 4.968 5.276 77.147

76236c12cccc(c1)C[C@@](C)(N)C(=O)OCc3cc(cc(c3)N(C)S(=O)(=O)C(F)(F)F)C(=O)N[C@H](CC2)c4ccccc4 4.420 3.862 4.456 4.635 5.121 76.838

76336c12cccc(c1)C[C@@](C)(N)C(=O)OCc3cc(cc(c3)N(C)S(=O)(=O)N(C)C)C(=O)N[C@H](CC2)c4ccccc4 5.398 5.478 4.875 5.137 5.531 79.855

76436c12cccc(c1)C[C@@](C)(N)C(=O)OCc3cc(cc(Br)c3)C(=O)N[C@H](CC2)c4ccccc4 3.569 3.679 3.309 3.799 3.664 81.137

76536c12cccc(c1)C[C@@](C)(N)C(=O)OCc3cc(cc(c3)-c4ncco4)C(=O)N[C@H](CC2)c5ccccc5 3.108 3.017 3.147 3.584 3.690 79.351

76636c12cccc(c1)C[C@@](C)(N)C(=O)OCc3cc(C(=O)N[C@H](CC2)c4ccccc4)cc(c3)-c5ccccc5C#N 4.569 4.866 4.711 4.000 4.833 80.135

76736c12cc(F)cc(c1)C[C@@](C)(N)C(=O)OCc3cc(C(=O)N[C@H](CC2)c4ccc(F)cc4)cc(c3)-c5ccccc5C#N 3.886 3.696 3.763 4.148 3.776 67.303

76836c12c(F)ccc(c1)C[C@@](C)(N)C(=O)OCc3cc(C(=O)N[C@H](CC2)c4ccc(F)cc4)cc(c3)-c5ccccc5C#N 4.337 4.697 3.526 3.975 4.720 78.518

76936c12cccc(c1F)C[C@@](C)(N)C(=O)OCc3cc(C(=O)N[C@H](CC2)c4ccc(F)cc4)cc(c3)-c5ccccc5C#N 4.108 4.779 3.405 4.203 3.765 71.234

77036c12cccc(c1)C[C@@](C)(N)C(=O)OCc3cc(cc(c3)-c4c(C#N)c(F)ccc4)C(=O)N[C@H](CC2)c5ccc(F)cc5 4.658 5.158 4.958 4.228 4.746 70.573

77136c12c(F)ccc(c1)C[C@@](C)(N)C(=O)OCc3cc(cc(c3)-c4c(C#N)c(F)ccc4)C(=O)N[C@H](CC2)c5ccc(F)cc5 4.337 4.978 3.443 3.900 4.717 66.155

77237Fc1ccc(cc1)[C@@H](C)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)OC[C@@](N)(CO)Cc3ccccc3 3.714 3.478 3.163 2.576 3.634 69.475

77337Fc1ccc(cc1)[C@@H](C)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)NC[C@@](N)(CO)Cc3ccccc3 1.967 2.454 2.218 2.839 2.987 70.497

77437Fc1ccc(cc1)[C@@H](C)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)OC[C@@](O)(CN)Cc3ccccc3 1.654 2.683 2.417 2.282 1.709 72.078

77537Fc1ccc(cc1)[C@@H](C)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)NC[C@@](O)(CO)Cc3ccccc3 1.604 1.893 2.584 1.825 1.844 71.499

77637Fc1ccc(cc1)[C@@H](C)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)COC[C@@](N)(CO)Cc3ccccc3 2.863 2.436 3.030 2.691 2.967 75.533

77737Fc1ccc(cc1)[C@@H](C)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)CNC[C@@](N)(CO)Cc3ccccc3 1.996 2.544 2.108 1.889 2.884 75.214

77837Fc1ccc(cc1)[C@@H](C)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)CCC[C@ 1.650 2.459 2.327 2.418 0.737 79.291

24

@](N)(CO)Cc3ccccc3

77937Fc1ccc(cc1)[C@@H](C)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)OCC[C@@](N)(CO)Cc3ccccc3 1.152 1.750 1.180 1.730 1.887 78.682

78037Fc1ccc(cc1)[C@@H](C)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)COC[C@H](N)Cc3ccccc3 1.996 2.096 2.797 2.577 2.848 78.597

78137Fc1ccc(cc1)[C@@H](C)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)COC[C@](C)(N)Cc3ccccc3 3.463 3.879 3.704 2.692 3.872 78.612

78237Fc1ccc(cc1)[C@@H](C)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)COC[C@@](N)(CC)Cc3ccccc3 1.658 1.348 2.473 2.686 1.937 79.038

78337Fc1ccc(cc1)[C@@H](C)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)COC[C@](CF)(N)Cc3ccccc3 3.001 3.107 2.745 2.796 3.385 78.515

78437Fc1ccc(cc1)[C@@H](C)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)COC[C@](C(F)F)(N)Cc3ccccc3 3.034 2.515 2.954 3.281 3.466 78.393

78537Fc1ccc(cc1)[C@@H](C)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)COC(=O)[C@@](N)(CO)Cc3ccccc3 3.509 3.874 1.705 2.886 3.700 79.973

78637Fc1ccc(cc1)[C@@H](C)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)COC(=O)[C@](C)(N)Cc3ccccc3 4.721 4.370 3.956 4.604 5.334 68.580

78737Fc1ccc(cc1)[C@@H](C)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)CNC(=O)[C@@](N)(CO)Cc3ccccc3 1.742 1.739 1.986 2.448 2.701 68.320

78837Fc1ccc(cc1)[C@@H](C)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)CNC(=O)[C@](C)(N)Cc3ccccc3 2.243 3.017 2.512 2.254 1.467 63.226

78937Fc1ccc(cc1)[C@@H](C)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)-c3oc(nn3)[C@](C)(N)Cc4ccccc4 4.921 4.373 3.931 4.415 4.883 65.107

79037Fc1ccc(cc1)[C@@H](C)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)-c3nc(no3)[C@](C)(N)Cc4ccccc4 2.738 3.383 2.391 2.364 3.146 71.994

79137Fc1ccc(cc1)[C@@H](C)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)-c3nc(on3)[C@](C)(N)Cc4ccccc4 2.686 2.815 2.815 3.272 3.328 69.227

79237Fc1ccc(cc1)[C@@H](C)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)-c3sc(nn3)[C@](C)(N)Cc4ccccc4 1.524 1.296 1.854 1.708 1.766 65.596

79337Fc1ccc(cc1)[C@@H](C)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)-c3oc(cn3)[C@](C)(N)Cc4ccccc4 5.155 4.946 5.829 4.682 5.596 66.354

79437Fc1ccc(cc1)[C@@H](C)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)-c3oc(cc3)[C@](C)(N)Cc4ccccc4 4.699 4.385 3.959 3.776 4.801 78.881

79537Fc1ccc(cc1)[C@@H](C)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)-c3nc([nH]n3)[C@](C)(N)Cc4ccccc4 3.085 2.686 2.801 3.116 4.487 81.541

79637Fc1ccc(cc1)[C@@H](C)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)-n3cc(nn3)[C@](C)(N)Cc4ccccc4 1.788 1.389 1.908 2.160 1.565 52.754

79738CN1S(=O)(=O)CCN2CCN(CC)C([C@@H]2[C@@H]13)=CC(=C3)C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCc5cccc(c5)C(F)(F)F 4.585 4.567 4.791 5.219 4.403 35.316

79838CN1S(=O)(=O)CCCc(c12)c(NCC)cc(c2)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc4cccc(c4)C(F)(F)F 4.721 3.797 4.116 4.841 4.252 72.258

79938C1CCCN(S1(=O)=O)c(cc(c2)NCC)cc2C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC4CCOCC4 4.041 4.229 3.358 3.937 5.048 69.168

80038CN1S(=O)(=O)CCCc(c12)c(NCC)cc(c2)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC4CCOCC4 3.721 3.640 3.622 4.319 3.367 73.488

80138CN1S(=O)(=O)CCCc(c12)c(NCC)cc(c2)C(=O)N[C@H]([C@H](O)CNCCC(F)(F)F)Cc3ccccc3 4.585 3.533 4.091 4.218 5.405 70.111

80238C1CCCN(S1(=O)=O)c(cc(c2)NCC)cc2C(=O)N[C@H]([C@H](O)CNC3CC3)Cc4ccccc4 3.921 3.229 3.369 3.906 3.365 77.996

80338c1ccccc1C[C@@H]([C@H](O)CNC2CC2)NC(=O)C(=C3)C=C([C@@H]4[C@H]35)N(CC)CCN4CCS(=O)(=O)N5C 3.260 3.815 3.261 3.691 3.339 71.941

80438CN1S(=O)(=O)CCCc(c12)c(NCC)cc(c2)C(=O)N[C@H]([C@H](O)CNC3CC3)Cc4ccccc4 3.824 3.662 3.621 4.287 4.881 80.381

80538CN1S(=O)(=O)Cn2cc(CC)c(c2c13)cc(c3)C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCc5cccc(c5)OC 5.097 4.544 4.222 5.215 5.345 69.879

80638CN1S(=O)(=O)CCn2cc(CC)c(c2c13)cc(c3)C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCc5cccc(c5)OC 5.699 5.147 5.528 5.516 6.386 56.499

80738CN1S(=O)(=O)Cn2cc(CC)c(c2c13)cc(c3)C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC(C)(C)CCCC(C)C 4.638 4.088 4.128 4.631 5.645 65.346

80838CN1S(=O)(=O)CCn2cc(CC)c(c2c13)cc(c3)C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC(C)(C)CCCC(C)C 5.301 5.842 4.331 4.931 5.701 68.755

80938CN1S(=O)(=O)Cn2cc(CC)c(c2c13)cc(c3)C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC5CCCCC5 4.222 4.147 3.343 4.603 4.379 69.114

81038CN1S(=O)(=O)CCn2cc(CC)c(c2c13)cc(c3)C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC5CCCCC5 5.046 4.173 4.004 4.904 5.150 68.989

81138CN1S(=O)(=O)Cn2cc(CC)c(c2c13)cc(c3)C(=O)N[C@H]([C@H](O)CNC 4.041 3.254 3.506 4.560 2.757 62.390

25

)Cc4ccccc4

81238CN1S(=O)(=O)CCn2cc(CC)c(c2c13)cc(c3)C(=O)N[C@H]([C@H](O)CNC)Cc4ccccc4 4.824 5.120 4.602 4.860 5.818 64.857

81338CN1S(=O)(=O)CCCn2cc(CC)c(c2c13)cc(c3)C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCc5cccc(c5)OC 4.553 3.332 3.814 5.168 4.882 56.831

81438c1ccccc1C[C@@H]([C@H](O)CNC2CC2)NC(=O)c(c3)cc(c4c35)c(CC)cn4CCCS(=O)(=O)N5C 3.310 2.981 3.224 3.471 3.879 65.444

81538N1S(=O)(=O)CCn2cc(CC)c(c2c13)cc(c3)C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCc5cccc(c5)OC 4.854 4.781 4.043 5.238 4.461 51.007

81638CCN1S(=O)(=O)CCn2cc(CC)c(c2c13)cc(c3)C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC5CCOCC5 5.301 4.717 5.971 4.855 5.553 67.561

81738CC(C)N1S(=O)(=O)CCn2cc(CC)c(c2c13)cc(c3)C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC5CCOCC5 4.638 4.477 5.069 4.871 4.546 71.877

81838FC(F)(F)CN1S(=O)(=O)CCn2cc(CC)c(c2c13)cc(c3)C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC5CCOCC5 4.538 4.477 4.316 4.735 5.542 74.956

81938CCN1S(=O)(=O)CCn2cc(CC)c(c2c13)cc(c3)C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC5CCCCC5 5.155 3.826 4.336 4.908 5.550 85.671

82038c1ccccc1C[C@@H]([C@H](O)CNC2CC2)NC(=O)c(c3)cc(c4c35)c(CC)cn4CCS(=O)(=O)N5CC 4.699 4.010 4.426 4.824 5.485 45.492

82139c1cc(F)ccc1[C@@H](C)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)N[C@@H](Cc3ccccc3)CNCC(=O)NCC(C)C 3.932 3.649 3.531 4.319 4.355 43.234

82239c1cc(F)ccc1[C@@H](C)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)N[C@@H](Cc3ccccc3)CN[C@@H](C)C(=O)NCC(C)C 5.097 4.956 5.083 4.234 6.270 74.461

82339c1cc(F)ccc1[C@@H](C)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)N[C@@H](Cc3ccccc3)CN[C@@H](CC)C(=O)NCC(C)C 5.155 4.359 4.523 4.475 6.176 70.893

82439c1cc(F)ccc1[C@@H](C)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)N[C@@H](Cc3ccccc3)CN[C@@H](CCC)C(=O)NCC(C)C 5.398 5.165 5.416 4.571 5.023 69.907

82539c1cc(F)ccc1[C@@H](C)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)N[C@@H](Cc3ccccc3)CN[C@@H](CCO)C(=O)NCC(C)C 4.886 4.557 4.434 4.470 4.648 66.396

82639c1cc(F)ccc1[C@@H](C)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)N[C@@H](Cc3ccccc3)CN[C@@H](CCS(=O)(=O)C)C(=O)NCC(C)C 4.886 5.006 4.912 4.519 4.806 76.879

82739c1cc(F)ccc1[C@@H](C)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)N[C@H](CN[C@@H](C)C(=O)NCC)Cc3ccccc3 4.284 4.398 3.738 4.087 4.225 81.124

82839c1cc(F)ccc1[C@@H](C)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)N[C@@H](Cc3ccccc3)CN[C@@H](C)C(=O)NC4CC4 4.620 3.882 4.096 4.277 5.238 77.646

82939c1cc(F)ccc1[C@@H](C)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)N[C@@H](Cc3ccccc3)CN[C@@H](C)C(=O)NCc4ccccc4 3.857 3.728 4.327 4.152 3.523 72.125

83039

c1cc(F)ccc1[C@@H](C)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)N[C@@H](Cc3ccccc3)CN[C@@H](C)C(=O)[C@@H](C4)CN[C@@H]4C(=O)O

1.764 2.555 2.447 1.958 1.410 87.237

83140c1cccc(S2)c1N(c(c23)cccc3)C(=O)/N=C(\Nc4nc(C)cc(n4)C)Nc5cccc(c5)[N+](=O)[O-] 1.544 2.553 2.599 1.570 1.492 76.979

83240c1cc(F)ccc1-c(c2C#N)cc(-c3ccccc3)nc2SCC(=O)NC45C[C@H]6C[C@@H](C4)C[C@H](C6)C5 0.928 1.641 1.648 1.523 0.613 81.576

83340 c1cc(F)ccc1-c2cc(-c3ccccc3)c(C#N)c(n2)SCC(=O)Nc4sc(nn4)CC 1.301 1.652 1.721 1.638 1.389 74.478

83440c1cccc(c12)ccc(c2)N(c3ccccc3)C(=O)CSc4nc(-c5ccc(cc5)OC)cc(c4C#N)-c6ccc(Cl)cc6 1.301 1.235 2.030 2.097 0.774 60.773

83540c1ccccc1CSc(nn2)nc(c2c(c34)cccc3)O[C@H](N4)c5c(C)nn(c5Cl)-c6ccccc6 1.000 1.009 1.480 1.960 0.585 36.121

83640 c1ccccc1NC(=O)/N=C(/NC(=O)Nc2ccccc2)Nc(n3)nc(C)c(c34)cccc4 2.523 2.907 2.267 2.159 2.235 48.07883740 c1cccc(c12)[nH]cc2C(=O)CSc3n(Cc4ccccc4)c(nn3)Cc5c[nH]c(c56)cccc6 1.000 1.634 0.931 1.733 1.236 57.720

83840c1cc(Br)ccc1S(=O)(=O)N(S(=O)(=O)c(cc2)ccc2Br)c3cnn(c3)Cc4cc(Cl)c(Cl)cc4 1.046 1.507 1.499 2.769 2.022 25.626

83940 c1ccccc1-c2nc(c(C#N)c(c2)-c3ccccc3)SCC(=O)Nc4cccc(c4)[N+]([O-])=O 1.699 2.160 2.484 2.028 1.901 42.55584040 c1ccccc1-c2csc(n2)NC(=O)CSc3n(C)c(nn3)CC(=O)Nc4ccc(C)cc4 1.678 1.915 1.745 1.846 1.736 60.550

84140C1CCCCN1c2nc(nc(n2)N3CCCCC3)Nc(cc4)cc(c45)sc(n5)SCC(=O)NCCc6cc(OC)c(cc6)OC 2.553 3.019 2.655 2.537 2.480 53.488

84240C1CCCCN1c2nc(N3CCCCC3)nc(n2)Nc(cc4)cc(c45)sc(n5)SCC(=O)Nc6ccccc6F 1.991 2.043 2.061 2.145 2.324 49.912

84340c1ccccc1-c2cc(-c3ccccc3)nc(n2)SCC(=O)OCC(=O)Nc(s4)c(C#N)c(c45)CCCC5 1.462 2.337 1.708 1.791 1.367 54.979

84440C1CCCCCc(c12)sc(c2C#N)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc(s3)c(C#N)c(c34)CCCCCC4 1.914 2.059 1.894 1.992 1.808 48.888

84541CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc2ccncc2 3.886 3.500 3.975 3.626 4.366 44.334

84641CC(C)[C@H](O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccccc1)[ 3.456 3.820 3.994 3.886 3.369 33.740

26

C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc2ccncc2

84741CC(C)[C@H](O)C(=O)N[C@@H](CCC)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc2ccncc2 3.260 3.787 3.812 3.752 3.361 31.831

84841CC(C)[C@H](O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc2ccncc2 3.456 4.090 3.589 4.112 3.316 54.435

84941

CC(C)[C@H](O)C(=O)N[C@@H](COC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc2ccncc2

2.348 2.536 2.502 3.191 2.334 56.006

85041CC(C)[C@H](O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc2ccncc2 2.333 2.172 2.591 2.819 3.333 63.797

85141FC(F)(F)C[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc2ccncc2 3.658 3.769 3.543 3.657 4.240 57.014

85241CC(C)C[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc2ccncc2 3.638 3.571 3.850 3.512 3.356 69.757

85341

CC[C@@H](C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc2ccncc2

4.456 4.921 4.069 3.654 4.286 61.371

85441CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc2ccccc2 4.432 4.619 5.042 3.662 4.368 60.002

85541

CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](CC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)c2ccccc2

4.222 4.832 4.613 4.120 4.324 43.995

85641

CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](CC)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C)c2ccccc2

4.000 4.023 4.099 4.120 4.259 36.815

85741

CC[C@H](C)[C@H](O)C(=O)N[C@@H](CC(F)F)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc2ccncc2

4.347 4.560 3.423 3.974 4.315 40.807

85841

CC[C@H](C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](CCCF)C(=O)N[C@@H](C(C)C)C(=O)NCc2ccncc2

4.174 4.813 5.041 3.260 2.882 52.969

85941

CC[C@H](C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@@H]([C@H](C)CCC(F)F)C(=O)NCc2ccncc2

2.498 2.587 2.514 3.014 2.357 42.767

86042O=C(C)N[C@@H](CCC)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C(C)C)C(=O)NCc1cc(C(=O)O)ccc1 3.081 3.199 3.175 3.250 3.242 44.554

86142CCCC[C@H](NC(=O)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C(C)C)C(=O)NCc1cc(C(=O)O)ccc1 2.854 3.000 3.604 3.346 2.926 66.309

86242O=C(C)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C(C)C)C(=O)NCc1cc(C(=O)O)ccc1 2.420 2.286 2.726 3.535 2.717 45.712

86342O=C(C)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C(C)C)C(=O)NCc1cc(C(=O)O)ccc1 3.284 3.424 3.627 3.422 3.828 60.860

86442

O=C(C)N[C@@H]([C@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C(C)C)C(=O)NCc1cc(C(=O)O)ccc1

3.602 3.258 3.523 3.370 3.757 68.815

86542

C1COCCC1C(=O)N[C@@H]([C@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C(C)C)C(=O)NCc2cc(C(=O)O)ccc2

4.161 4.603 4.202 4.404 4.461 69.956

86642

O=C(C)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C(C)C)C(=O)NCc1cc(C(=O)O)ccc1

3.051 3.648 3.304 3.969 3.750 64.626

86742

O=C(C)N[C@@H]([C@H](C)CC)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](CCC)C(=O)NCc1cc(C(=O)O)ccc1

3.886 4.127 3.880 4.028 3.858 74.128

86842

O=C(C)N[C@@H]([C@H](C)CC)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](CCCC)C(=O)NCc1cc(C(=O)O)ccc1

4.066 4.837 4.213 4.055 3.884 72.143

86942

O=C(C)N[C@@H]([C@H](C)CC)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCc2cc(C(=O)O)ccc2

3.854 4.655 4.627 3.640 4.872 69.310

87042

O=C(C)N[C@@H]([C@H](C)CC)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc2cc(C(=O)O)ccc2

4.041 4.845 3.800 3.649 4.621 71.759

87142

O=C(C)N[C@@H]([C@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](CCCC)C(=O)NCc1cc(C(=O)O)ccc1

3.745 3.461 3.781 3.256 3.590 71.013

87242

O=C(C)N[C@@H]([C@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H]3.585 4.795 3.666 3.331 3.631 68.317

27

(CC(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1cc(C(=O)O)ccc1

87342

O=C(C)N[C@@H]([C@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCc2cc(C(=O)O)ccc2

3.602 4.208 4.423 2.799 3.472 68.348

87442

O=C(C)N[C@@H]([C@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc2cc(C(=O)O)ccc2

3.959 3.881 3.289 3.808 3.615 75.454

87543CNC(=O)c1cc(N(C)S(=O)(=O)C)cc(c1)C(=O)N[C@H]([C@H](O)CNC2CC2)Cc3ccccc3 3.009 2.461 3.038 3.749 3.316 73.557

87643CCC(=O)c1cc(N(C)S(=O)(=O)C)cc(c1)C(=O)N[C@H]([C@H](O)CNC2CC2)Cc3ccccc3 2.824 3.597 2.589 3.532 3.047 66.999

87743c1ccccc1CC(=O)c2cc(N(C)S(=O)(=O)C)cc(c2)C(=O)N[C@H]([C@H](O)CNC3CC3)Cc4ccccc4 2.854 2.759 2.097 3.523 2.295 70.220

87843c1ccccc1C[C@@H](O)c2cc(N(C)S(=O)(=O)C)cc(c2)C(=O)N[C@H]([C@H](O)CNC3CC3)Cc4ccccc4 2.260 2.532 3.082 2.907 2.355 55.352

87943c1ccccc1C(=O)c2cc(N(C)S(=O)(=O)C)cc(c2)C(=O)N[C@H]([C@H](O)CNC3CC3)Cc4ccccc4 4.009 4.005 4.182 3.496 4.910 37.054

88043c1ccccc1[C@H](O)c2cc(N(C)S(=O)(=O)C)cc(c2)C(=O)N[C@H]([C@H](O)CNC3CC3)Cc4ccccc4 2.229 4.966 2.688 2.457 2.856 8.475

88143c1ccccc1C(=C)c2cc(N(C)S(=O)(=O)C)cc(c2)C(=O)N[C@H]([C@H](O)CNC3CC3)Cc4ccccc4 2.886 2.987 3.444 3.511 2.937 21.469

88243c1ccccc1Cc2cc(N(C)S(=O)(=O)C)cc(c2)C(=O)N[C@H]([C@H](O)CNC3CC3)Cc4ccccc4 2.334 3.219 2.740 2.835 2.095 48.316

88343C1CCCCC1C(=O)c2cc(N(C)S(=O)(=O)C)cc(c2)C(=O)N[C@H]([C@H](O)CNC3CC3)Cc4ccccc4 3.347 3.757 3.728 3.536 3.373 24.599

88443CC(C)C(=O)c1cc(N(C)S(=O)(=O)C)cc(c1)C(=O)N[C@H]([C@H](O)CNC2CC2)Cc3ccccc3 3.620 4.005 3.708 3.608 3.348 46.033

88543C1CCCC1C(=O)c2cc(N(C)S(=O)(=O)C)cc(c2)C(=O)N[C@H]([C@H](O)CNC3CC3)Cc4ccccc4 3.745 3.901 3.545 3.440 4.050 26.626

88643C1CC1\C=C\c2cc(N(C)S(=O)(=O)C)cc(c2)C(=O)N[C@H]([C@H](O)CNC3CC3)Cc4ccccc4 3.137 3.834 3.563 3.442 6.293 37.936

88743C1CC1/C=C\c2cc(N(C)S(=O)(=O)C)cc(c2)C(=O)N[C@H]([C@H](O)CNC3CC3)Cc4ccccc4 4.456 4.414 3.863 3.442 4.253 58.042

88843C1CC1CCc2cc(N(C)S(=O)(=O)C)cc(c2)C(=O)N[C@H]([C@H](O)CNC3CC3)Cc4ccccc4 3.377 3.939 3.375 3.594 3.597 43.960

88944

CC(C)(C)OC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc2ccncc2

4.155 4.354 4.596 4.523 4.721 45.848

89044

CC(C)(C)OC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc2ccncc2

4.086 4.704 4.221 3.976 4.342 34.268

89144

CC(C)(C)OC(=O)N[C@@H](CCC)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc2ccncc2

4.222 4.533 4.435 4.278 4.370 56.217

89244

CC(C)(C)OC(=O)N[C@@H](CCC)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc2ccncc2

4.387 4.684 4.415 3.702 4.278 71.300

89344

CC(C)(C)OC(=O)N[C@@H](CC)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc2ccncc2

4.125 3.869 4.161 3.568 4.307 64.914

89444

CC(C)(C)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc2ccncc2

4.201 5.255 4.750 3.791 3.589 61.112

89544

CC(C)(C)OC(=O)N[C@@H]([C@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc2ccncc2

4.377 4.393 4.523 4.009 4.279 61.170

89644

CC(C)(C)OC(=O)N[C@@H](CN(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc2ccncc2

2.597 2.706 3.521 2.978 4.503 58.922

89744

CC(C)(C)OC(=O)N[C@@H](CCN(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc2ccncc2

1.051 1.553 1.866 1.839 1.326 63.986

89844

CC(C)(C)OC(=O)N[C@@H](COC)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc2ccncc2

3.928 4.031 4.925 3.494 4.295 67.633

89944

CC(C)(C)OC(=O)N[C@@H](CCOC)C(=O)N[C@@H](C)C(=O)N[C@@3.152 3.438 3.218 3.718 3.289 66.676

28

H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc2ccncc2

90044

CC(C)(C)OC(=O)N[C@@H](CC(F)F)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc2ccncc2

4.347 3.947 4.308 3.695 4.386 62.285

90144

CC(C)(C)OC(=O)N[C@@H](CC(F)(F)C(F)F)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc2ccncc2

3.551 4.536 4.439 3.685 3.305 69.207

90244

CC(C)(C)OC(=O)N[C@@H](CCCC(F)(F)F)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc2ccncc2

3.378 3.932 4.112 3.691 3.401 64.541

90345

CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H](C)CC)[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)N[C@@H](C(C)C)C(=O)NCc2ccc(cc2)C(=O)O

4.678 4.648 4.396 3.820 5.627 67.418

90445

c1ccccc1C[C@H](NC(=O)[C@@H](NC(=O)C)CC(C)C)[C@@H](O)CC(=O)N[C@@H](C[C@@H](C)CC)[C@@H](O)CC(=O)N[C@@H](C(C)C)C(=O)NCc2ccc(cc2)C(=O)O

3.187 3.233 3.773 3.876 3.674 65.280

90545

CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H](C)CC)[C@@H](O)CC(=O)N[C@@H](CCSC)[C@@H](O)CC(=O)N[C@@H](C(C)C)C(=O)NCc1ccc(cc1)C(=O)O

3.337 3.477 3.652 3.432 3.737 65.139

90645

c1ccccc1C[C@H](NC(=O)[C@@H](NC(=O)C)CC(C)C)[C@@H](O)CC(=O)N[C@@H](CC2CCCCC2)[C@@H](O)CC(=O)N[C@@H](C(C)C)C(=O)NCc3ccc(cc3)C(=O)O

4.301 3.804 4.582 3.987 5.013 67.985

90745

CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H](C)CC)[C@@H](O)CC(=O)N[C@@H]([C@H](C)[S@@](=O)C)[C@@H](O)CC(=O)N[C@@H](C(C)C)C(=O)NCc1ccc(cc1)C(=O)O

1.469 1.644 1.774 2.390 1.693 64.805

90846 c1ccccc1-c2scc(c2CC(=O)N=C(N)N)-c3ccccc3 2.081 2.015 2.526 2.908 2.290 63.06790946 NC(N)=NC(=O)Cc1c(-c2c(Cl)cccc2)csc1-c3ccc(cc3)Oc4ccc(cc4)C(=O)C 3.125 3.327 3.358 2.839 3.465 70.79091046 NC(N)=NC(=O)Cc1c(-c2c(Cl)cccc2)csc1-c3ccc(cc3)OCCc4cn[nH]c4 2.161 2.775 2.676 3.128 2.312 63.11091146 CCCOc(cc1)ccc1-c2scc(c2CC(=O)N=C(N)N)-c3ccccc3 3.167 3.141 2.749 3.176 3.152 62.13791246 c1ccccc1-c2scc(c2CC(=O)N=C(N)N)-c3ccc(cc3)OCCC 2.724 3.220 2.641 3.117 2.419 61.24791346 CCCOc(cc1)ccc1-c2scc(c2CC(=O)N=C(N)N)-c3c(Cl)cccc3 3.201 3.257 2.867 3.177 -1.736 48.24091446 Clc1ccccc1-c2scc(c2CC(=O)N=C(N)N)-c3ccc(cc3)OCCC 3.229 3.139 2.366 3.264 3.394 47.63891546 CCCOc(cc1)ccc1-c2scc(-c3c(Cl)cccc3)c2CC(=O)/N=C(N)\NCCCO 3.824 3.651 3.430 3.388 3.680 61.46891646 CCCOc(c(c1)C)ccc1-c2scc(-c3c(Cl)cccc3)c2CC(=O)/N=C(N)\NCCCO 3.268 3.605 3.080 3.410 3.965 65.56191746 CCCOc(cc1C)ccc1-c2scc(-c3c(Cl)cccc3)c2CC(=O)/N=C(N)\NCCCO 2.810 2.626 2.871 3.466 2.678 63.267

91846FC(F)(F)CNC(=O)c(cc1)ccc1-c2scc(-c3c(Cl)cccc3)c2CC(=O)/N=C(N)\NCCCO 3.699 3.734 3.267 3.151 4.329 53.535

91946 CCCNC(=O)c(cc1)ccc1-c2scc(-c3c(Cl)cccc3)c2CC(=O)/N=C(N)\NCCCO 3.585 3.285 3.079 3.312 3.641 54.806

92046C1CC1CNC(=O)c(cc2)ccc2-c3scc(-c4c(Cl)cccc4)c3CC(=O)/N=C(N)\NCCCO 3.854 3.847 3.561 3.447 3.633 59.318

92146CCCCNC(=O)c(cc1)ccc1-c2scc(-c3c(Cl)cccc3)c2CC(=O)/N=C(N)\NCCCO 3.553 3.361 4.380 3.342 3.687 57.697

92246CCC(CC)NC(=O)c(cc1)ccc1-c2scc(-c3c(Cl)cccc3)c2CC(=O)/N=C(N)\NCCCO 3.032 3.885 3.262 3.570 3.712 57.597

92347CC(C)C[C@@]1(C)NC(=N/[H])\N(C1=O)Cc2ccc(cc2)CCNC(=O)Nc3ccc(C#N)cc3 2.155 2.446 2.170 1.776 2.312 61.380

92447CCCCNC(=O)NCCc(cc1)ccc1CN(C2=O)/C(=N/[H])N[C@]2(C)CC3CCCCC3 2.301 2.543 3.298 2.277 2.030 58.354

92547CCCCNC(=O)NCCc(cc1)ccc1CN(C2=O)/C(=N/[H])NC2(CC3CCCCC3)CC4CCCCC4 2.678 3.449 3.089 2.918 2.650 62.763

92647CCCCNC(=O)NCCc(cc1)ccc1CN(C2=O)/C(=N/[H])N[C@@]2(CC(C)C)CCc3ccccc3 1.301 1.485 1.793 2.249 1.216 64.752

92747CCCCNC(=O)NCCc(cc1)ccc1CN(C2=O)/C(=N/[H])N[C@@]2(CC(C)C)CCC3CCCCC3 2.523 2.715 2.489 2.476 1.915 64.269

92847CCCCNC(=O)NCCc(cc1)ccc1CN(C2=O)/C(=N/[H])N[C@@]2(CC3CCCCC3)CCC4CCCCC4 3.456 3.962 4.212 3.041 3.483 64.055

92947CCC[C@H](C1)NC(=O)N1CCc(cc2)ccc2CN(C3=O)/C(=N/[H])N[C@@]3(CC4CCCCC4)CCC5CCCCC5 4.569 4.034 4.934 3.792 4.810 59.574

93048 c1ccccc1C2(c3ccccc3)N=C(N)N(C2=4)CCCN4 1.420 1.747 1.680 1.113 1.760 61.80093148 FC(F)(F)c1cccc(c1)[C@@]2(c3ccccc3)N=C(N)N(C2=4)CCCN4 1.660 1.630 1.627 1.681 1.117 62.86293248 COc1cccc(c1)[C@@]2(c3ccccc3)N=C(N)N(C2=4)CCCN4 1.693 2.342 1.889 2.007 1.945 61.24793348 CC(C)(C)c1cccc(c1)[C@@]2(c3ccccc3)N=C(N)N(C2=4)CCCN4 1.520 2.541 3.061 1.734 1.931 39.55593448 c1ccccc1Cc2cccc(c2)[C@@]3(c4ccccc4)N=C(N)N(C3=5)CCCN5 2.276 2.625 1.922 2.381 2.670 52.07793548 c1cc(OC)ccc1Cc2cccc(c2)[C@@]3(c4ccccc4)N=C(N)N(C3=5)CCCN5 2.149 2.609 2.264 2.495 1.919 11.030

29

93648 c1cc(F)ccc1Cc2cccc(c2)[C@@]3(c4ccccc4)N=C(N)N(C3=5)CCCN5 2.086 2.626 1.922 2.365 2.352 30.21793748 FC(F)(F)Oc(cc1)ccc1[C@]2(c(c3)cccc3Br)N=C(N)N(C2=4)CCCN4 2.585 2.565 3.097 3.108 2.847 3.24293848 CCCc1cccc(c1)[C@@]2(c3ccc(cc3)OC(F)(F)F)N=C(N)N(C2=4)CCCN4 2.845 3.450 3.348 2.974 3.250 14.837

93948C1CC1CCc2cccc(c2)[C@@]3(c4ccc(cc4)OC(F)(F)F)N=C(N)N(C3=5)CCCN5 3.678 4.351 3.940 3.024 3.307 33.698

94048 c1ncncc1-c2cccc(c2)[C@@]3(c4ccc(cc4)OC)N=C(N)N(C3=5)CCCN5 4.000 3.823 3.891 3.551 3.726 58.351

94148c1ncncc1-c2cccc(c2)[C@@]3(c4ccc(cc4)OC(F)(F)F)N=C(N)N(C3=5)CCCN5 4.000 3.664 3.902 3.815 3.870 67.723

94248 Fc1ncccc1-c2cccc(c2)[C@@]3(c4ccc(cc4)OC)N=C(N)N(C3=5)CCCN5 4.155 4.607 3.855 3.658 3.803 53.640

94348Fc1ncccc1-c2cccc(c2)[C@@]3(c4ccc(cc4)OC(F)(F)F)N=C(N)N(C3=5)CCCN5 4.222 4.153 3.987 3.922 4.389 54.254

94448Fc1ncccc1-c2cccc(c2)[C@@]3(c(c4)ccc(c45)OCO5)N=C(N)N(C3=6)CCCN6 3.796 3.631 3.455 3.959 3.474 57.740

94548Fc1ncccc1-c2cccc(c2)[C@]3(N=C(N)N(C3=4)CCCN4)c(c5)ccc(c56)OCCO6 3.721 3.501 3.543 3.829 3.473 59.489

94648Fc1ncccc1-c2cccc(c2)[C@@]3(c(c4)ccc(c45)OC(O5)(F)F)N=C(N)N(C3=6)CCCN6 3.131 3.625 3.551 4.107 3.465 64.656

94748Fc1ncccc1-c2cccc(c2)[C@]3(N=C(N)N(C3=4)CCCN4)c5cc(OCC)c(cc5)OCC 4.097 3.475 3.727 4.028 3.574 69.300

94848Fc1ncccc1-c2cccc(c2)[C@]3(N=C(N)N(C3=4)CCN4)c5ccc(cc5)OC(F)(F)F 4.097 4.326 3.933 4.566 4.157 66.249

94948Fc1ncccc1-c2cccc(c2)[C@@]3(c4ccc(cc4)OC(F)(F)F)N=C(N)N(C3=5)CCCCN5 4.097 3.858 3.850 3.861 4.526 63.373

95048Fc1ncccc1-c2cccc(c2)[C@@]3(c4ccc(cc4)OC(F)(F)F)N=C(N)N(C\3=5)CCCCC\N5 3.886 3.652 3.930 3.927 4.298 69.478

95148Fc1ncccc1-c2cccc(c2)[C@@]3(c4ccc(cc4)OC(F)(F)F)N=C(N)N(C3=5)CC(N5)(C)C 3.721 4.164 4.085 3.335 3.764 74.102

95249

CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@H]1[C@@H](CC(=O)C1)C(=O)N[C@@H](C)C(=O)O

3.143 2.843 2.804 3.894 4.483 67.657

95349

CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@H]1[C@@H](CCC1)C(=O)N[C@@H](C)C(=O)O

3.222 3.623 4.182 4.107 3.630 68.630

95449

CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@H]1[C@@H](CC(=O)C1)C(=O)N[C@@H](C(C)C)C(=O)NCCCC

5.000 5.224 4.992 4.623 6.003 69.864

95549

CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@H]1[C@@H](CCC1)C(=O)N[C@@H](C(C)C)C(=O)NCCCC

4.602 4.867 4.516 4.629 4.487 65.333

95649

CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@H]1[C@@H](CN(C1)C)C(=O)N[C@@H](C(C)C)C(=O)NCCCC

2.463 3.020 2.636 2.664 2.746 69.862

95749

CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@H]1[C@@H](C(=O)N(C1)CC)C(=O)N[C@@H](C(C)C)C(=O)NCCCC

2.475 3.271 2.958 2.212 2.668 68.605

95849

CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@H]1[C@@H](OCC1)C(=O)N[C@@H](C(C)C)C(=O)NCCCC

2.020 2.480 2.489 2.901 2.298 65.653

95950CCCN(CCC)C(=O)c1cc(ccc1)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CN[C@@H](C)C(=O)NCC(C)C 3.886 3.536 3.329 4.211 3.735 66.812

96050CCCN(CCC)C(=O)c1cc(ccc1)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CN[C@H](C)C(=O)NCC(C)C 3.301 4.385 3.931 4.211 4.056 65.510

96150CCCN(CCC)C(=O)c1cc(cc(c1)C)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CN[C@@H](C)C(=O)NCC(C)C 4.155 4.095 3.682 4.453 4.848 70.992

96250CCCN(CCC)C(=O)c1cc(cc(c1)C)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNC(C)(C)C(=O)NCC(C)C 3.699 3.720 3.337 4.578 4.206 62.859

96350CCCN(CCC)C(=O)c1cc(cc(c1)C)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc3ccccc3 3.886 4.216 4.343 4.734 2.121 45.665

96451 C1CNCCN1c2ccc(Br)cc2NC(=O)c3cccc(c34)cccc4 3.000 2.385 2.629 2.208 3.545 54.22396551 OCCN(CC1)CCN1c2ccc(Br)cc2NC(=O)c3cccc(c34)cccc4 4.102 3.505 3.949 3.356 4.568 63.87996651 c1cccc(c12)cccc2C(=O)Nc3cc(-c4ccccc4)ccc3N5CCN(CC5)Cc6ccccc6 2.903 3.589 2.955 3.920 3.976 57.64596751 C1CNCCN1c2ccc(-c3ccccc3)cc2NC(=O)c4cccc(c45)cccc5 3.523 2.370 3.031 2.795 3.303 52.33196851 OCCN(CC1)CCN1c2ccc(-c3ccccc3)cc2NC(=O)c4cccc(c45)cccc5 3.959 3.576 3.837 3.697 3.549 61.42396951 c1cccc(c12)cccc2C(=O)Nc3cc(-c4ccccc4)ccc3N5CCN(CC5)CC(=O)OCC 4.046 3.674 3.437 3.589 3.832 51.745

97051c1cccc(c12)cccc2C(=O)Nc3cc(- 4.000 3.840 4.192 4.594 3.705 58.348

30

c4ccccc4)ccc3N5CCN(CC5)CCCCCN(C6=O)C(=O)c(c67)cccc7 97151 c1cccc(c12)cccc2C(=O)Nc3cc(-c4ccccc4)ccc3N5CCN(CC5)CCCCCN 4.167 4.421 4.069 3.525 4.310 68.156

97251c1cccc(c12)cccc2C(=O)Nc3cc(-c4ccccc4)ccc3N5CCN(CC5)CC[C@@H](O)c6ccccc6 4.161 3.722 3.836 3.898 4.171 57.320

97351c1cccc(c12)cccc2C(=O)Nc3cc(-c4ccccc4)ccc3N5CCN(CC5)C(=O)c6ccccc6 4.102 4.104 3.851 3.933 3.844 64.248

97451c1cccc(c12)cccc2C(=O)Nc3cc(-c4ccccc4)ccc3N5CCN(CC5)C(=O)CCCCC6SCCS6 2.420 3.488 3.062 3.326 2.839 36.470

97551c1cccc(c12)oc(=O)c(c2)C(=O)Nc3cc(Br)ccc3N4CCN(CC4)C(=O)OC(C)(C)C 3.000 3.411 3.076 2.719 3.020 48.654

97651 c1cccc(c12)oc(=O)c(c2)C(=O)Nc3cc(Br)ccc3N4CCN(CC4)Cc5ccccc5 3.119 3.292 2.732 3.172 3.692 56.22197751 OCCN(CC1)CCN1c2ccc(Br)cc2NC(=O)c(c3)c(=O)oc(c34)cccc4 3.201 3.227 2.949 3.323 3.373 59.74197851 OCCN(CC1)CCN1c2ccc(Br)cc2NC(=O)c(c3)c(=O)oc(c34)c(OC)ccc4 3.000 2.874 2.630 3.609 3.054 64.412

97951c1cccc(c12)oc(=O)c(c2)C(=O)Nc3cc(-c4ccccc4)ccc3N5CCN(CC5)C(=O)OC(C)(C)C 2.000 1.883 1.964 2.264 1.829 62.697

98051c1cccc(c12)oc(=O)c(c2)C(=O)Nc3cc(-c4ccccc4)ccc3N5CCN(CC5)Cc6ccccc6 3.821 2.780 2.781 3.704 4.097 58.405

Figure S1: (A) Favorable and (B) unfavorable fragments for BACE inhibitory activity

31

Figure S2: Hit molecules from de novo design showing interactions at the catalytic site of the receptor

32

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inhibitors for controlling alzheimer's disease … design to explore pharmacophoric features of BACE inhibitors for controlling alzheimer's disease Tabassum Hossain, Arup Mukherjee,